2-(2-iodophenyl)sulfanyl-3-methylcyclohex-2-en-1-one

C13H13IOS — CID 177440777

IUPAC2-(2-iodophenyl)sulfanyl-3-methylcyclohex-2-en-1-one
SMILESCC1=C(Sc2ccccc2I)C(=O)CCC1
InChIInChI=1S/C13H13IOS/c1-9-5-4-7-11(15)13(9)16-12-8-3-2-6-10(12)14/h2-3,6,8H,4-5,7H2,1H3
InChIKeyUPIIEZGALMJWIT-UHFFFAOYSA-N
MW344.22 g/mol
LogP4.41
Rot. Bonds2

About 2-(2-iodophenyl)sulfanyl-3-methylcyclohex-2-en-1-one

2-(2-iodophenyl)sulfanyl-3-methylcyclohex-2-en-1-one (PubChem CID 177440777) has the molecular formula C13H13IOS and a molecular weight of 344.22 g/mol. Its IUPAC name is 2-(2-iodophenyl)sulfanyl-3-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(2-iodophenyl)sulfanyl-3-methylcyclohex-2-en-1-one
PubChem CID177440777
Molecular FormulaC13H13IOS
Molecular Weight344.22 g/mol
Exact Mass343.97
IUPAC Name2-(2-iodophenyl)sulfanyl-3-methylcyclohex-2-en-1-one
SMILESCC1=C(Sc2ccccc2I)C(=O)CCC1
InChIInChI=1S/C13H13IOS/c1-9-5-4-7-11(15)13(9)16-12-8-3-2-6-10(12)14/h2-3,6,8H,4-5,7H2,1H3
InChIKeyUPIIEZGALMJWIT-UHFFFAOYSA-N
XLogP4.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-iodophenyl)sulfanyl-3-methylcyclohex-2-en-1-one?
The IUPAC name of 2-(2-iodophenyl)sulfanyl-3-methylcyclohex-2-en-1-one (CID 177440777) is 2-(2-iodophenyl)sulfanyl-3-methylcyclohex-2-en-1-one.
What is the SMILES notation for 2-(2-iodophenyl)sulfanyl-3-methylcyclohex-2-en-1-one?
The canonical SMILES for 2-(2-iodophenyl)sulfanyl-3-methylcyclohex-2-en-1-one is CC1=C(Sc2ccccc2I)C(=O)CCC1.
What is the InChIKey of 2-(2-iodophenyl)sulfanyl-3-methylcyclohex-2-en-1-one?
The InChIKey is UPIIEZGALMJWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IOS/c1-9-5-4-7-11(15)13(9)16-12-8-3-2-6-10(12)14/h2-3,6,8H,4-5,7H2,1H3.
What are the key properties of 2-(2-iodophenyl)sulfanyl-3-methylcyclohex-2-en-1-one?
2-(2-iodophenyl)sulfanyl-3-methylcyclohex-2-en-1-one has a molecular weight of 344.22 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-iodophenyl)sulfanyl-3-methylcyclohex-2-en-1-one is sourced from PubChem (CID 177440777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).