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CAS 1000576-47-5 1-BROMO-3-(CYCLOPROPYLMETHYL)THIOBENZENE molecular structure lightbox
CAS RN: 1000576-47-5

1-BROMO-3-(CYCLOPROPYLMETHYL)THIOBENZENE

  • Product code: SSC-000290
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1000576-47-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

1000576-47-5 / 1-bromo-3-(cyclopropylmethylsulfanyl)benzene

(3-Bromophenyl)(cyclopropylmethyl)sulfane | RefChem:399996 | 802-631-4

Standard CAS: 1000576-47-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1000576-47-5
Multi CAS
No
Molecular Formula
C10H11BrS
Molecular Weight
243.170000
Exact Mass
241.976480
SMILES
C1CC1CSC2=CC(=CC=C2)Br
InChI
InChI=1S/C10H11BrS/c11-9-2-1-3-10(6-9)12-7-8-4-5-8/h1-3,6,8H,4-5,7H2
InChIKey
BIDNDPBMKWOGQG-UHFFFAOYSA-N
Synonyms
(3-Bromophenyl)(cyclopropylmethyl)sulfane RefChem:399996 802-631-4 1000576-47-5 1-Bromo-3-(cyclopropylmethyl)thiobenzene

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
57.59
TPSA
25.3000

LogP / Solubility

WLOGP
3.95
MLOGP
3.48
XLogP3
3.9
Consensus LogP
3.78
Log S (ESOL)
-4.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.41
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.88
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (97.4%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501

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