1-(chloromethyl)-2-(4-propan-2-ylphenyl)sulfanylbenzene

C16H17ClS — CID 71364373

IUPAC1-(chloromethyl)-2-(4-propan-2-ylphenyl)sulfanylbenzene
SMILESCC(C)c1ccc(Sc2ccccc2CCl)cc1
InChIInChI=1S/C16H17ClS/c1-12(2)13-7-9-15(10-8-13)18-16-6-4-3-5-14(16)11-17/h3-10,12H,11H2,1-2H3
InChIKeyDCWDFDPVQMFTPD-UHFFFAOYSA-N
MW276.83 g/mol
LogP5.70
Rot. Bonds4

About 1-(chloromethyl)-2-(4-propan-2-ylphenyl)sulfanylbenzene

1-(chloromethyl)-2-(4-propan-2-ylphenyl)sulfanylbenzene (PubChem CID 71364373) has the molecular formula C16H17ClS and a molecular weight of 276.83 g/mol. Its IUPAC name is 1-(chloromethyl)-2-(4-propan-2-ylphenyl)sulfanylbenzene.

Molecular Properties

Compound Name1-(chloromethyl)-2-(4-propan-2-ylphenyl)sulfanylbenzene
PubChem CID71364373
Molecular FormulaC16H17ClS
Molecular Weight276.83 g/mol
Exact Mass276.07
IUPAC Name1-(chloromethyl)-2-(4-propan-2-ylphenyl)sulfanylbenzene
SMILESCC(C)c1ccc(Sc2ccccc2CCl)cc1
InChIInChI=1S/C16H17ClS/c1-12(2)13-7-9-15(10-8-13)18-16-6-4-3-5-14(16)11-17/h3-10,12H,11H2,1-2H3
InChIKeyDCWDFDPVQMFTPD-UHFFFAOYSA-N
XLogP5.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.83
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-4-[2-[(4-chlorophenyl)sulfanylmethyl]phenyl]sulfanylbenzene
CID 2765524
3-[2-(chloromethyl)phenyl]sulfanylaniline;hydrochloride
CID 67616537
1-nitro-2-(4-propan-2-ylphenyl)sulfanylbenzene
CID 59410267
1-(chloromethyl)-2-(2-methoxyphenyl)sulfanylbenzene
CID 141087077
2-chloro-6-(4-propan-2-ylphenyl)sulfanylbenzoic acid
CID 63513504
1-[4-(2-chlorophenyl)sulfanylphenyl]-N-methylethanamine
CID 43286279
1-(bromomethyl)-2-(4-iodophenyl)sulfanylbenzene
CID 172616541
1-bromo-4-(2-ethylphenyl)sulfanylbenzene;ethane
CID 143619188
2-[5-fluoro-2-(4-propan-2-ylphenyl)sulfanylphenyl]ethanamine
CID 63819955
(1S)-1-[2-fluoro-6-(4-propan-2-ylphenyl)sulfanylphenyl]ethanol
CID 78952014
1,2-dichloro-4-[[2-(chloromethyl)phenyl]sulfanylmethyl]benzene
CID 12507907
2-[2-(4-methylphenyl)sulfanylphenyl]acetic acid
CID 10706368

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-2-(4-propan-2-ylphenyl)sulfanylbenzene?
The IUPAC name of 1-(chloromethyl)-2-(4-propan-2-ylphenyl)sulfanylbenzene (CID 71364373) is 1-(chloromethyl)-2-(4-propan-2-ylphenyl)sulfanylbenzene.
What is the SMILES notation for 1-(chloromethyl)-2-(4-propan-2-ylphenyl)sulfanylbenzene?
The canonical SMILES for 1-(chloromethyl)-2-(4-propan-2-ylphenyl)sulfanylbenzene is CC(C)c1ccc(Sc2ccccc2CCl)cc1.
What is the InChIKey of 1-(chloromethyl)-2-(4-propan-2-ylphenyl)sulfanylbenzene?
The InChIKey is DCWDFDPVQMFTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClS/c1-12(2)13-7-9-15(10-8-13)18-16-6-4-3-5-14(16)11-17/h3-10,12H,11H2,1-2H3.
What are the key properties of 1-(chloromethyl)-2-(4-propan-2-ylphenyl)sulfanylbenzene?
1-(chloromethyl)-2-(4-propan-2-ylphenyl)sulfanylbenzene has a molecular weight of 276.83 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-2-(4-propan-2-ylphenyl)sulfanylbenzene is sourced from PubChem (CID 71364373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).