5-(3-chloropropyl)-2-methylbenzenethiol

C10H13ClS — CID 131050739

IUPAC5-(3-chloropropyl)-2-methylbenzenethiol
SMILESCc1ccc(CCCCl)cc1S
InChIInChI=1S/C10H13ClS/c1-8-4-5-9(3-2-6-11)7-10(8)12/h4-5,7,12H,2-3,6H2,1H3
InChIKeyAIJSYZRLAGBXCB-UHFFFAOYSA-N
MW200.73 g/mol
LogP3.46
Rot. Bonds3

About 5-(3-chloropropyl)-2-methylbenzenethiol

5-(3-chloropropyl)-2-methylbenzenethiol (PubChem CID 131050739) has the molecular formula C10H13ClS and a molecular weight of 200.73 g/mol. Its IUPAC name is 5-(3-chloropropyl)-2-methylbenzenethiol.

Molecular Properties

Compound Name5-(3-chloropropyl)-2-methylbenzenethiol
PubChem CID131050739
Molecular FormulaC10H13ClS
Molecular Weight200.73 g/mol
Exact Mass200.04
IUPAC Name5-(3-chloropropyl)-2-methylbenzenethiol
SMILESCc1ccc(CCCCl)cc1S
InChIInChI=1S/C10H13ClS/c1-8-4-5-9(3-2-6-11)7-10(8)12/h4-5,7,12H,2-3,6H2,1H3
InChIKeyAIJSYZRLAGBXCB-UHFFFAOYSA-N
XLogP3.46
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.73
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4-(3-chloropropyl)-1-methylbenzene
CID 53416639
2-tert-butyl-4-(3-chloropropyl)-1-methylbenzene
CID 83939152
4-(3-chloropropyl)-2-(difluoromethyl)-1-methylbenzene
CID 134627557
1-chloro-3-(4-methyl-3-sulfanylphenyl)propan-2-one
CID 131010200
4-(3-chloropropyl)-1-methoxy-2-methylbenzene
CID 116926643
1-(3-chloropropyl)-4-methylbenzene
CID 12932085
1-chloro-4-(3-chloropropyl)-2-ethylbenzene
CID 170836970
4-hexyl-2-methylbenzenethiol
CID 139814774
2-amino-5-(2-chloroethyl)benzenethiol
CID 116994226
2-chloro-4-(3-chloropropyl)-1-methoxybenzene
CID 83800842
4-(3-bromopropyl)-2-(chloromethyl)-1-methylbenzene
CID 131431431
4-chloro-2-(3-chloropropyl)-1-methylbenzene
CID 118805729

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloropropyl)-2-methylbenzenethiol?
The IUPAC name of 5-(3-chloropropyl)-2-methylbenzenethiol (CID 131050739) is 5-(3-chloropropyl)-2-methylbenzenethiol.
What is the SMILES notation for 5-(3-chloropropyl)-2-methylbenzenethiol?
The canonical SMILES for 5-(3-chloropropyl)-2-methylbenzenethiol is Cc1ccc(CCCCl)cc1S.
What is the InChIKey of 5-(3-chloropropyl)-2-methylbenzenethiol?
The InChIKey is AIJSYZRLAGBXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClS/c1-8-4-5-9(3-2-6-11)7-10(8)12/h4-5,7,12H,2-3,6H2,1H3.
What are the key properties of 5-(3-chloropropyl)-2-methylbenzenethiol?
5-(3-chloropropyl)-2-methylbenzenethiol has a molecular weight of 200.73 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloropropyl)-2-methylbenzenethiol is sourced from PubChem (CID 131050739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).