3-hydroxy-5-[1-[(4-methylphenyl)sulfanylmethyl]cyclopropyl]cyclohex-2-en-1-one

C17H20O2S — CID 90335687

IUPAC3-hydroxy-5-[1-[(4-methylphenyl)sulfanylmethyl]cyclopropyl]cyclohex-2-en-1-one
SMILESCc1ccc(SCC2(C3CC(=O)C=C(O)C3)CC2)cc1
InChIInChI=1S/C17H20O2S/c1-12-2-4-16(5-3-12)20-11-17(6-7-17)13-8-14(18)10-15(19)9-13/h2-5,10,13,18H,6-9,11H2,1H3
InChIKeyCMAMUFMSXQGTFE-UHFFFAOYSA-N
MW288.41 g/mol
LogP4.29
Rot. Bonds4

About 3-hydroxy-5-[1-[(4-methylphenyl)sulfanylmethyl]cyclopropyl]cyclohex-2-en-1-one

3-hydroxy-5-[1-[(4-methylphenyl)sulfanylmethyl]cyclopropyl]cyclohex-2-en-1-one (PubChem CID 90335687) has the molecular formula C17H20O2S and a molecular weight of 288.41 g/mol. Its IUPAC name is 3-hydroxy-5-[1-[(4-methylphenyl)sulfanylmethyl]cyclopropyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5-[1-[(4-methylphenyl)sulfanylmethyl]cyclopropyl]cyclohex-2-en-1-one
PubChem CID90335687
Molecular FormulaC17H20O2S
Molecular Weight288.41 g/mol
Exact Mass288.12
IUPAC Name3-hydroxy-5-[1-[(4-methylphenyl)sulfanylmethyl]cyclopropyl]cyclohex-2-en-1-one
SMILESCc1ccc(SCC2(C3CC(=O)C=C(O)C3)CC2)cc1
InChIInChI=1S/C17H20O2S/c1-12-2-4-16(5-3-12)20-11-17(6-7-17)13-8-14(18)10-15(19)9-13/h2-5,10,13,18H,6-9,11H2,1H3
InChIKeyCMAMUFMSXQGTFE-UHFFFAOYSA-N
XLogP4.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-[1-[(4-methylphenyl)sulfanylmethyl]cyclopropyl]cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5-[1-[(4-methylphenyl)sulfanylmethyl]cyclopropyl]cyclohex-2-en-1-one (CID 90335687) is 3-hydroxy-5-[1-[(4-methylphenyl)sulfanylmethyl]cyclopropyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5-[1-[(4-methylphenyl)sulfanylmethyl]cyclopropyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5-[1-[(4-methylphenyl)sulfanylmethyl]cyclopropyl]cyclohex-2-en-1-one is Cc1ccc(SCC2(C3CC(=O)C=C(O)C3)CC2)cc1.
What is the InChIKey of 3-hydroxy-5-[1-[(4-methylphenyl)sulfanylmethyl]cyclopropyl]cyclohex-2-en-1-one?
The InChIKey is CMAMUFMSXQGTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O2S/c1-12-2-4-16(5-3-12)20-11-17(6-7-17)13-8-14(18)10-15(19)9-13/h2-5,10,13,18H,6-9,11H2,1H3.
What are the key properties of 3-hydroxy-5-[1-[(4-methylphenyl)sulfanylmethyl]cyclopropyl]cyclohex-2-en-1-one?
3-hydroxy-5-[1-[(4-methylphenyl)sulfanylmethyl]cyclopropyl]cyclohex-2-en-1-one has a molecular weight of 288.41 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-[1-[(4-methylphenyl)sulfanylmethyl]cyclopropyl]cyclohex-2-en-1-one is sourced from PubChem (CID 90335687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).