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CAS 1208-87-3 1-(chloromethyl)-4-(phenylthio)benzene molecular structure lightbox
CAS RN: 1208-87-3

1-(chloromethyl)-4-(phenylthio)benzene

  • Product code: SSC-022086
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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: 25g
  • 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 1208-87-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Shenzhen Inquiry

1208-87-3 / 1-(chloromethyl)-4-phenylsulfanylbenzene

1-(Chloromethyl)-4-(phenylthio)benzene | EINECS 214-903-4 | DTXSID30153018

Standard CAS: 1208-87-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1208-87-3
Multi CAS
Yes
Molecular Formula
C13H11ClS
Molecular Weight
234.740000
Exact Mass
234.026999
SMILES
C1=CC=C(C=C1)SC2=CC=C(C=C2)CCl
InChI
InChI=1S/C13H11ClS/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-9H,10H2
InChIKey
RLFHPRWHJYDGSD-UHFFFAOYSA-N
Synonyms
1-(Chloromethyl)-4-(phenylthio)benzene EINECS 214-903-4 DTXSID30153018 NSC 43056 RefChem:74654

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
66.56
TPSA
25.3000

LogP / Solubility

WLOGP
4.58
MLOGP
4.03
XLogP3
4.4
Consensus LogP
4.34
Log S (ESOL)
-4.57
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.34
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.9

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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