1-(5-chloropentylsulfanyl)-3-methylbenzene

C12H17ClS — CID 63498946

IUPAC1-(5-chloropentylsulfanyl)-3-methylbenzene
SMILESCc1cccc(SCCCCCCl)c1
InChIInChI=1S/C12H17ClS/c1-11-6-5-7-12(10-11)14-9-4-2-3-8-13/h5-7,10H,2-4,8-9H2,1H3
InChIKeyKVIJKHOCIMLASI-UHFFFAOYSA-N
MW228.79 g/mol
LogP4.50
Rot. Bonds6

About 1-(5-chloropentylsulfanyl)-3-methylbenzene

1-(5-chloropentylsulfanyl)-3-methylbenzene (PubChem CID 63498946) has the molecular formula C12H17ClS and a molecular weight of 228.79 g/mol. Its IUPAC name is 1-(5-chloropentylsulfanyl)-3-methylbenzene.

Molecular Properties

Compound Name1-(5-chloropentylsulfanyl)-3-methylbenzene
PubChem CID63498946
Molecular FormulaC12H17ClS
Molecular Weight228.79 g/mol
Exact Mass228.07
IUPAC Name1-(5-chloropentylsulfanyl)-3-methylbenzene
SMILESCc1cccc(SCCCCCCl)c1
InChIInChI=1S/C12H17ClS/c1-11-6-5-7-12(10-11)14-9-4-2-3-8-13/h5-7,10H,2-4,8-9H2,1H3
InChIKeyKVIJKHOCIMLASI-UHFFFAOYSA-N
XLogP4.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.79
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloropentylsulfanyl)-3-methylbenzene?
The IUPAC name of 1-(5-chloropentylsulfanyl)-3-methylbenzene (CID 63498946) is 1-(5-chloropentylsulfanyl)-3-methylbenzene.
What is the SMILES notation for 1-(5-chloropentylsulfanyl)-3-methylbenzene?
The canonical SMILES for 1-(5-chloropentylsulfanyl)-3-methylbenzene is Cc1cccc(SCCCCCCl)c1.
What is the InChIKey of 1-(5-chloropentylsulfanyl)-3-methylbenzene?
The InChIKey is KVIJKHOCIMLASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClS/c1-11-6-5-7-12(10-11)14-9-4-2-3-8-13/h5-7,10H,2-4,8-9H2,1H3.
What are the key properties of 1-(5-chloropentylsulfanyl)-3-methylbenzene?
1-(5-chloropentylsulfanyl)-3-methylbenzene has a molecular weight of 228.79 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloropentylsulfanyl)-3-methylbenzene is sourced from PubChem (CID 63498946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).