1-[(2S)-3-chloro-2-methylpropyl]sulfanyl-2-methylbenzene

C11H15ClS — CID 129369859

IUPAC1-[(2S)-3-chloro-2-methylpropyl]sulfanyl-2-methylbenzene
SMILESCc1ccccc1SC[C@H](C)CCl
InChIInChI=1S/C11H15ClS/c1-9(7-12)8-13-11-6-4-3-5-10(11)2/h3-6,9H,7-8H2,1-2H3/t9-/m1/s1
InChIKeyPXJTXQPBZWBSMC-SECBINFHSA-N
MW214.76 g/mol
LogP3.96
Rot. Bonds4

About 1-[(2S)-3-chloro-2-methylpropyl]sulfanyl-2-methylbenzene

1-[(2S)-3-chloro-2-methylpropyl]sulfanyl-2-methylbenzene (PubChem CID 129369859) has the molecular formula C11H15ClS and a molecular weight of 214.76 g/mol. Its IUPAC name is 1-[(2S)-3-chloro-2-methylpropyl]sulfanyl-2-methylbenzene.

Molecular Properties

Compound Name1-[(2S)-3-chloro-2-methylpropyl]sulfanyl-2-methylbenzene
PubChem CID129369859
Molecular FormulaC11H15ClS
Molecular Weight214.76 g/mol
Exact Mass214.06
IUPAC Name1-[(2S)-3-chloro-2-methylpropyl]sulfanyl-2-methylbenzene
SMILESCc1ccccc1SC[C@H](C)CCl
InChIInChI=1S/C11H15ClS/c1-9(7-12)8-13-11-6-4-3-5-10(11)2/h3-6,9H,7-8H2,1-2H3/t9-/m1/s1
InChIKeyPXJTXQPBZWBSMC-SECBINFHSA-N
XLogP3.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.76
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-[(2S)-3-chloro-2-methylpropyl]sulfanyl-2-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,2-dimethoxyethylsulfanyl)-2-methylbenzene
CID 66221073
2-methyl-3-(2-methylphenyl)sulfanylpropanenitrile
CID 60890310
N-ethyl-4-methyl-1-(2-methylphenyl)sulfanylhexan-2-amine
CID 66097381
2-(3-chloro-2-methylpropyl)sulfanylquinoxaline
CID 66103567
N-ethyl-3-methyl-1-(2-methylphenyl)sulfanylpentan-2-amine
CID 79444367
1-(4-chlorophenyl)-N-methyl-2-(2-methylphenyl)sulfanylethanamine
CID 66099055
[2-(2-methylphenyl)sulfanyl-1-phenylethyl]hydrazine
CID 105237305
1-(3-chloro-4-methylphenyl)-2-(2-methylphenyl)sulfanylethanamine
CID 107560396
1-(2,6-dichlorophenyl)-3-(2-methylphenyl)sulfanylpropan-2-ol
CID 66097992
1-[2-(bromomethyl)pentylsulfanyl]-2-methylbenzene
CID 65011116
N-methyl-1-(2-methylphenyl)sulfanylbut-3-yn-2-amine
CID 66099274
1,3-dichloro-2-[(2-methylphenyl)sulfanylmethyl]benzene
CID 4991582

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-chloro-2-methylpropyl]sulfanyl-2-methylbenzene?
The IUPAC name of 1-[(2S)-3-chloro-2-methylpropyl]sulfanyl-2-methylbenzene (CID 129369859) is 1-[(2S)-3-chloro-2-methylpropyl]sulfanyl-2-methylbenzene.
What is the SMILES notation for 1-[(2S)-3-chloro-2-methylpropyl]sulfanyl-2-methylbenzene?
The canonical SMILES for 1-[(2S)-3-chloro-2-methylpropyl]sulfanyl-2-methylbenzene is Cc1ccccc1SC[C@H](C)CCl.
What is the InChIKey of 1-[(2S)-3-chloro-2-methylpropyl]sulfanyl-2-methylbenzene?
The InChIKey is PXJTXQPBZWBSMC-SECBINFHSA-N. The full InChI is InChI=1S/C11H15ClS/c1-9(7-12)8-13-11-6-4-3-5-10(11)2/h3-6,9H,7-8H2,1-2H3/t9-/m1/s1.
What are the key properties of 1-[(2S)-3-chloro-2-methylpropyl]sulfanyl-2-methylbenzene?
1-[(2S)-3-chloro-2-methylpropyl]sulfanyl-2-methylbenzene has a molecular weight of 214.76 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-chloro-2-methylpropyl]sulfanyl-2-methylbenzene is sourced from PubChem (CID 129369859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).