1-butylsulfanyl-4-[chloro(phenyl)methyl]benzene

C17H19ClS — CID 134991012

IUPAC1-butylsulfanyl-4-[chloro(phenyl)methyl]benzene
SMILESCCCCSc1ccc(C(Cl)c2ccccc2)cc1
InChIInChI=1S/C17H19ClS/c1-2-3-13-19-16-11-9-15(10-12-16)17(18)14-7-5-4-6-8-14/h4-12,17H,2-3,13H2,1H3
InChIKeyICVKNHLAZQHPEH-UHFFFAOYSA-N
MW290.86 g/mol
LogP5.91
Rot. Bonds6

About 1-butylsulfanyl-4-[chloro(phenyl)methyl]benzene

1-butylsulfanyl-4-[chloro(phenyl)methyl]benzene (PubChem CID 134991012) has the molecular formula C17H19ClS and a molecular weight of 290.86 g/mol. Its IUPAC name is 1-butylsulfanyl-4-[chloro(phenyl)methyl]benzene.

Molecular Properties

Compound Name1-butylsulfanyl-4-[chloro(phenyl)methyl]benzene
PubChem CID134991012
Molecular FormulaC17H19ClS
Molecular Weight290.86 g/mol
Exact Mass290.09
IUPAC Name1-butylsulfanyl-4-[chloro(phenyl)methyl]benzene
SMILESCCCCSc1ccc(C(Cl)c2ccccc2)cc1
InChIInChI=1S/C17H19ClS/c1-2-3-13-19-16-11-9-15(10-12-16)17(18)14-7-5-4-6-8-14/h4-12,17H,2-3,13H2,1H3
InChIKeyICVKNHLAZQHPEH-UHFFFAOYSA-N
XLogP5.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.86
LogP ≤ 55.91
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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Frequently Asked Questions

What is the IUPAC name of 1-butylsulfanyl-4-[chloro(phenyl)methyl]benzene?
The IUPAC name of 1-butylsulfanyl-4-[chloro(phenyl)methyl]benzene (CID 134991012) is 1-butylsulfanyl-4-[chloro(phenyl)methyl]benzene.
What is the SMILES notation for 1-butylsulfanyl-4-[chloro(phenyl)methyl]benzene?
The canonical SMILES for 1-butylsulfanyl-4-[chloro(phenyl)methyl]benzene is CCCCSc1ccc(C(Cl)c2ccccc2)cc1.
What is the InChIKey of 1-butylsulfanyl-4-[chloro(phenyl)methyl]benzene?
The InChIKey is ICVKNHLAZQHPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClS/c1-2-3-13-19-16-11-9-15(10-12-16)17(18)14-7-5-4-6-8-14/h4-12,17H,2-3,13H2,1H3.
What are the key properties of 1-butylsulfanyl-4-[chloro(phenyl)methyl]benzene?
1-butylsulfanyl-4-[chloro(phenyl)methyl]benzene has a molecular weight of 290.86 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfanyl-4-[chloro(phenyl)methyl]benzene is sourced from PubChem (CID 134991012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).