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: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
1200-12-0 / 1-(4-bromophenyl)sulfanylpropan-2-one
1-((4-Bromophenyl)thio)propan-2-one | 1-[(4-bromophenyl)sulfanyl]acetone | 1-(4-bromophenyl)sulfanylpropan-2-one
Basic Information
CAS
1200-12-0
Multi CAS
No
Molecular Formula
C9H9BrOS
Molecular Weight
245.140000
Exact Mass
243.955750
SMILES
CC(=O)CSC1=CC=C(C=C1)Br
InChI
InChI=1S/C9H9BrOS/c1-7(11)6-12-9-4-2-8(10)3-5-9/h2-5H,6H2,1H3
InChIKey
HCLMSQXPPXNNKE-UHFFFAOYSA-N
Synonyms
1-((4-Bromophenyl)thio)propan-2-one
1-[(4-bromophenyl)sulfanyl]acetone
1-(4-bromophenyl)sulfanylpropan-2-one
MFCD01830334
1-[(4-Bromophenyl)thio]-2-propanone
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
55.55
TPSA
17.07
LogP / Solubility
WLOGP
3.13
MLOGP
2.76
XLogP3
2.9
Consensus LogP
2.93
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.21
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
(4-METHYLPHENYLTHIO)ACETONE
- CAS RN: 1200-13-1
- Product Code: starshine_CAS1200-13-1
- Purity/Analytical method: >99.0%
-
-
-
2-[(hydroxyimino)methyl]-1-methylpyridinium methyl sulphate
- CAS RN: 1200-55-1
- Product Code: SSC-020816
-
SULFURETIN
- CAS RN: 120-05-8
- Product Code: starshine_CAS120-05-8
- Purity/Analytical method: >99.0%
-
ISOBORNYL FORMATE
- CAS RN: 1200-67-5
- Product Code: starshine_CAS1200-67-5
- Purity/Analytical method: >99.0%
![CAS 1200-55-1 2-[(hydroxyimino)methyl]-1-methylpyridinium methyl sulphate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1200-55-1.gif)
