1-(2-chlorophenyl)sulfanyl-5,5-dimethylhexan-2-ol

C14H21ClOS — CID 114212099

IUPAC1-(2-chlorophenyl)sulfanyl-5,5-dimethylhexan-2-ol
SMILESCC(C)(C)CCC(O)CSc1ccccc1Cl
InChIInChI=1S/C14H21ClOS/c1-14(2,3)9-8-11(16)10-17-13-7-5-4-6-12(13)15/h4-7,11,16H,8-10H2,1-3H3
InChIKeyZCWQBDSROCQJGD-UHFFFAOYSA-N
MW272.84 g/mol
LogP4.62
Rot. Bonds5

About 1-(2-chlorophenyl)sulfanyl-5,5-dimethylhexan-2-ol

1-(2-chlorophenyl)sulfanyl-5,5-dimethylhexan-2-ol (PubChem CID 114212099) has the molecular formula C14H21ClOS and a molecular weight of 272.84 g/mol. Its IUPAC name is 1-(2-chlorophenyl)sulfanyl-5,5-dimethylhexan-2-ol.

Molecular Properties

Compound Name1-(2-chlorophenyl)sulfanyl-5,5-dimethylhexan-2-ol
PubChem CID114212099
Molecular FormulaC14H21ClOS
Molecular Weight272.84 g/mol
Exact Mass272.10
IUPAC Name1-(2-chlorophenyl)sulfanyl-5,5-dimethylhexan-2-ol
SMILESCC(C)(C)CCC(O)CSc1ccccc1Cl
InChIInChI=1S/C14H21ClOS/c1-14(2,3)9-8-11(16)10-17-13-7-5-4-6-12(13)15/h4-7,11,16H,8-10H2,1-3H3
InChIKeyZCWQBDSROCQJGD-UHFFFAOYSA-N
XLogP4.62
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.84
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)sulfanyl-5,5-dimethylhexan-2-ol?
The IUPAC name of 1-(2-chlorophenyl)sulfanyl-5,5-dimethylhexan-2-ol (CID 114212099) is 1-(2-chlorophenyl)sulfanyl-5,5-dimethylhexan-2-ol.
What is the SMILES notation for 1-(2-chlorophenyl)sulfanyl-5,5-dimethylhexan-2-ol?
The canonical SMILES for 1-(2-chlorophenyl)sulfanyl-5,5-dimethylhexan-2-ol is CC(C)(C)CCC(O)CSc1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)sulfanyl-5,5-dimethylhexan-2-ol?
The InChIKey is ZCWQBDSROCQJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClOS/c1-14(2,3)9-8-11(16)10-17-13-7-5-4-6-12(13)15/h4-7,11,16H,8-10H2,1-3H3.
What are the key properties of 1-(2-chlorophenyl)sulfanyl-5,5-dimethylhexan-2-ol?
1-(2-chlorophenyl)sulfanyl-5,5-dimethylhexan-2-ol has a molecular weight of 272.84 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)sulfanyl-5,5-dimethylhexan-2-ol is sourced from PubChem (CID 114212099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).