(Z)-4,5-dimethyl-3-(4-methylphenyl)sulfanylhex-3-en-2-one

C15H20OS — CID 10658218

IUPAC(Z)-4,5-dimethyl-3-(4-methylphenyl)sulfanylhex-3-en-2-one
SMILESCC(=O)/C(Sc1ccc(C)cc1)=C(\C)C(C)C
InChIInChI=1S/C15H20OS/c1-10(2)12(4)15(13(5)16)17-14-8-6-11(3)7-9-14/h6-10H,1-5H3/b15-12-
InChIKeyNJSOFGKHGLKLTO-QINSGFPZSA-N
MW248.39 g/mol
LogP4.61
Rot. Bonds4

About (Z)-4,5-dimethyl-3-(4-methylphenyl)sulfanylhex-3-en-2-one

(Z)-4,5-dimethyl-3-(4-methylphenyl)sulfanylhex-3-en-2-one (PubChem CID 10658218) has the molecular formula C15H20OS and a molecular weight of 248.39 g/mol. Its IUPAC name is (Z)-4,5-dimethyl-3-(4-methylphenyl)sulfanylhex-3-en-2-one.

Molecular Properties

Compound Name(Z)-4,5-dimethyl-3-(4-methylphenyl)sulfanylhex-3-en-2-one
PubChem CID10658218
Molecular FormulaC15H20OS
Molecular Weight248.39 g/mol
Exact Mass248.12
IUPAC Name(Z)-4,5-dimethyl-3-(4-methylphenyl)sulfanylhex-3-en-2-one
SMILESCC(=O)/C(Sc1ccc(C)cc1)=C(\C)C(C)C
InChIInChI=1S/C15H20OS/c1-10(2)12(4)15(13(5)16)17-14-8-6-11(3)7-9-14/h6-10H,1-5H3/b15-12-
InChIKeyNJSOFGKHGLKLTO-QINSGFPZSA-N
XLogP4.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4,5-dimethyl-3-(4-methylphenyl)sulfanylhex-3-en-2-one?
The IUPAC name of (Z)-4,5-dimethyl-3-(4-methylphenyl)sulfanylhex-3-en-2-one (CID 10658218) is (Z)-4,5-dimethyl-3-(4-methylphenyl)sulfanylhex-3-en-2-one.
What is the SMILES notation for (Z)-4,5-dimethyl-3-(4-methylphenyl)sulfanylhex-3-en-2-one?
The canonical SMILES for (Z)-4,5-dimethyl-3-(4-methylphenyl)sulfanylhex-3-en-2-one is CC(=O)/C(Sc1ccc(C)cc1)=C(\C)C(C)C.
What is the InChIKey of (Z)-4,5-dimethyl-3-(4-methylphenyl)sulfanylhex-3-en-2-one?
The InChIKey is NJSOFGKHGLKLTO-QINSGFPZSA-N. The full InChI is InChI=1S/C15H20OS/c1-10(2)12(4)15(13(5)16)17-14-8-6-11(3)7-9-14/h6-10H,1-5H3/b15-12-.
What are the key properties of (Z)-4,5-dimethyl-3-(4-methylphenyl)sulfanylhex-3-en-2-one?
(Z)-4,5-dimethyl-3-(4-methylphenyl)sulfanylhex-3-en-2-one has a molecular weight of 248.39 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4,5-dimethyl-3-(4-methylphenyl)sulfanylhex-3-en-2-one is sourced from PubChem (CID 10658218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).