2-(4-chlorophenyl)sulfanyl-2-ethenylcyclotridecan-1-one

C21H29ClOS — CID 101090660

IUPAC2-(4-chlorophenyl)sulfanyl-2-ethenylcyclotridecan-1-one
SMILESC=CC1(Sc2ccc(Cl)cc2)CCCCCCCCCCCC1=O
InChIInChI=1S/C21H29ClOS/c1-2-21(24-19-15-13-18(22)14-16-19)17-11-9-7-5-3-4-6-8-10-12-20(21)23/h2,13-16H,1,3-12,17H2
InChIKeyDBYRDWYXIGYOBR-UHFFFAOYSA-N
MW364.98 g/mol
LogP7.23
Rot. Bonds3

About 2-(4-chlorophenyl)sulfanyl-2-ethenylcyclotridecan-1-one

2-(4-chlorophenyl)sulfanyl-2-ethenylcyclotridecan-1-one (PubChem CID 101090660) has the molecular formula C21H29ClOS and a molecular weight of 364.98 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-2-ethenylcyclotridecan-1-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-2-ethenylcyclotridecan-1-one
PubChem CID101090660
Molecular FormulaC21H29ClOS
Molecular Weight364.98 g/mol
Exact Mass364.16
IUPAC Name2-(4-chlorophenyl)sulfanyl-2-ethenylcyclotridecan-1-one
SMILESC=CC1(Sc2ccc(Cl)cc2)CCCCCCCCCCCC1=O
InChIInChI=1S/C21H29ClOS/c1-2-21(24-19-15-13-18(22)14-16-19)17-11-9-7-5-3-4-6-8-10-12-20(21)23/h2,13-16H,1,3-12,17H2
InChIKeyDBYRDWYXIGYOBR-UHFFFAOYSA-N
XLogP7.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.98
LogP ≤ 57.23
H-Bond Donors ≤ 50
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 2-(4-chlorophenyl)sulfanyl-2-ethenylcyclotridecan-1-one?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-2-ethenylcyclotridecan-1-one (CID 101090660) is 2-(4-chlorophenyl)sulfanyl-2-ethenylcyclotridecan-1-one.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-2-ethenylcyclotridecan-1-one?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-2-ethenylcyclotridecan-1-one is C=CC1(Sc2ccc(Cl)cc2)CCCCCCCCCCCC1=O.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-2-ethenylcyclotridecan-1-one?
The InChIKey is DBYRDWYXIGYOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClOS/c1-2-21(24-19-15-13-18(22)14-16-19)17-11-9-7-5-3-4-6-8-10-12-20(21)23/h2,13-16H,1,3-12,17H2.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-2-ethenylcyclotridecan-1-one?
2-(4-chlorophenyl)sulfanyl-2-ethenylcyclotridecan-1-one has a molecular weight of 364.98 g/mol, XLogP of 7.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-2-ethenylcyclotridecan-1-one is sourced from PubChem (CID 101090660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).