1-(4-chlorophenyl)sulfanylhex-5-en-2-ol

C12H15ClOS — CID 66144931

IUPAC1-(4-chlorophenyl)sulfanylhex-5-en-2-ol
SMILESC=CCCC(O)CSc1ccc(Cl)cc1
InChIInChI=1S/C12H15ClOS/c1-2-3-4-11(14)9-15-12-7-5-10(13)6-8-12/h2,5-8,11,14H,1,3-4,9H2
InChIKeyGPHQGWWMDDVAHB-UHFFFAOYSA-N
MW242.77 g/mol
LogP3.76
Rot. Bonds6

About 1-(4-chlorophenyl)sulfanylhex-5-en-2-ol

1-(4-chlorophenyl)sulfanylhex-5-en-2-ol (PubChem CID 66144931) has the molecular formula C12H15ClOS and a molecular weight of 242.77 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfanylhex-5-en-2-ol.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfanylhex-5-en-2-ol
PubChem CID66144931
Molecular FormulaC12H15ClOS
Molecular Weight242.77 g/mol
Exact Mass242.05
IUPAC Name1-(4-chlorophenyl)sulfanylhex-5-en-2-ol
SMILESC=CCCC(O)CSc1ccc(Cl)cc1
InChIInChI=1S/C12H15ClOS/c1-2-3-4-11(14)9-15-12-7-5-10(13)6-8-12/h2,5-8,11,14H,1,3-4,9H2
InChIKeyGPHQGWWMDDVAHB-UHFFFAOYSA-N
XLogP3.76
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.77
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfanylhex-5-en-2-ol?
The IUPAC name of 1-(4-chlorophenyl)sulfanylhex-5-en-2-ol (CID 66144931) is 1-(4-chlorophenyl)sulfanylhex-5-en-2-ol.
What is the SMILES notation for 1-(4-chlorophenyl)sulfanylhex-5-en-2-ol?
The canonical SMILES for 1-(4-chlorophenyl)sulfanylhex-5-en-2-ol is C=CCCC(O)CSc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)sulfanylhex-5-en-2-ol?
The InChIKey is GPHQGWWMDDVAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClOS/c1-2-3-4-11(14)9-15-12-7-5-10(13)6-8-12/h2,5-8,11,14H,1,3-4,9H2.
What are the key properties of 1-(4-chlorophenyl)sulfanylhex-5-en-2-ol?
1-(4-chlorophenyl)sulfanylhex-5-en-2-ol has a molecular weight of 242.77 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfanylhex-5-en-2-ol is sourced from PubChem (CID 66144931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).