1-(butylsulfanylmethyl)-4-chlorobenzene

C11H15ClS — CID 12721163

IUPAC1-(butylsulfanylmethyl)-4-chlorobenzene
SMILESCCCCSCc1ccc(Cl)cc1
InChIInChI=1S/C11H15ClS/c1-2-3-8-13-9-10-4-6-11(12)7-5-10/h4-7H,2-3,8-9H2,1H3
InChIKeySTLHYQXGDWEHCX-UHFFFAOYSA-N
MW214.76 g/mol
LogP4.37
Rot. Bonds5

About 1-(butylsulfanylmethyl)-4-chlorobenzene

1-(butylsulfanylmethyl)-4-chlorobenzene (PubChem CID 12721163) has the molecular formula C11H15ClS and a molecular weight of 214.76 g/mol. Its IUPAC name is 1-(butylsulfanylmethyl)-4-chlorobenzene.

Molecular Properties

Compound Name1-(butylsulfanylmethyl)-4-chlorobenzene
PubChem CID12721163
Molecular FormulaC11H15ClS
Molecular Weight214.76 g/mol
Exact Mass214.06
IUPAC Name1-(butylsulfanylmethyl)-4-chlorobenzene
SMILESCCCCSCc1ccc(Cl)cc1
InChIInChI=1S/C11H15ClS/c1-2-3-8-13-9-10-4-6-11(12)7-5-10/h4-7H,2-3,8-9H2,1H3
InChIKeySTLHYQXGDWEHCX-UHFFFAOYSA-N
XLogP4.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.76
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(butylsulfanylmethyl)-4-chlorobenzene?
The IUPAC name of 1-(butylsulfanylmethyl)-4-chlorobenzene (CID 12721163) is 1-(butylsulfanylmethyl)-4-chlorobenzene.
What is the SMILES notation for 1-(butylsulfanylmethyl)-4-chlorobenzene?
The canonical SMILES for 1-(butylsulfanylmethyl)-4-chlorobenzene is CCCCSCc1ccc(Cl)cc1.
What is the InChIKey of 1-(butylsulfanylmethyl)-4-chlorobenzene?
The InChIKey is STLHYQXGDWEHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClS/c1-2-3-8-13-9-10-4-6-11(12)7-5-10/h4-7H,2-3,8-9H2,1H3.
What are the key properties of 1-(butylsulfanylmethyl)-4-chlorobenzene?
1-(butylsulfanylmethyl)-4-chlorobenzene has a molecular weight of 214.76 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butylsulfanylmethyl)-4-chlorobenzene is sourced from PubChem (CID 12721163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).