2-(methylsulfanylmethyl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one

C14H18OS — CID 177446300

IUPAC2-(methylsulfanylmethyl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
SMILESC=C(CSC)C(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C14H18OS/c1-10(2)12-5-7-13(8-6-12)14(15)11(3)9-16-4/h5-8,10H,3,9H2,1-2,4H3
InChIKeyJAWXYNUGCNYWIZ-UHFFFAOYSA-N
MW234.36 g/mol
LogP3.91
Rot. Bonds5

About 2-(methylsulfanylmethyl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one

2-(methylsulfanylmethyl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one (PubChem CID 177446300) has the molecular formula C14H18OS and a molecular weight of 234.36 g/mol. Its IUPAC name is 2-(methylsulfanylmethyl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name2-(methylsulfanylmethyl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
PubChem CID177446300
Molecular FormulaC14H18OS
Molecular Weight234.36 g/mol
Exact Mass234.11
IUPAC Name2-(methylsulfanylmethyl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
SMILESC=C(CSC)C(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C14H18OS/c1-10(2)12-5-7-13(8-6-12)14(15)11(3)9-16-4/h5-8,10H,3,9H2,1-2,4H3
InChIKeyJAWXYNUGCNYWIZ-UHFFFAOYSA-N
XLogP3.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 53.91
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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Related Compounds

2-methyl-1-(4-propan-2-ylphenyl)but-2-en-1-one
CID 123351544
3-bromo-1-(4-propan-2-ylphenyl)propane-1,2-dione
CID 82134238
2-[(4-methylphenyl)sulfanylmethyl]-1-[4-(2-methylpropanoyl)phenyl]prop-2-en-1-one
CID 174283171
1,4-bis(4-propan-2-ylphenyl)butane-1,4-dione
CID 166515280
2,2-difluoro-1-(4-propan-2-ylphenyl)ethanone
CID 91636257
2-oxo-2-[4-(4-propan-2-ylphenyl)phenyl]acetamide
CID 144811591
2-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanylacetic acid
CID 146004506
2-(2-methylpropylsulfanyl)-1-(4-propan-2-ylphenyl)ethanone
CID 43412801
copper 4-propan-2-ylbenzoic acid
CID 54605006
4-propan-2-ylbenzoic acid;hydrochloride
CID 70157848
ethane;1-(4-propan-2-ylphenyl)ethanone
CID 143075063
1-(4-acetylphenyl)-2-[(4-methylphenyl)sulfanylmethyl]prop-2-en-1-one
CID 178178335

Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfanylmethyl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one?
The IUPAC name of 2-(methylsulfanylmethyl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one (CID 177446300) is 2-(methylsulfanylmethyl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for 2-(methylsulfanylmethyl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one?
The canonical SMILES for 2-(methylsulfanylmethyl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one is C=C(CSC)C(=O)c1ccc(C(C)C)cc1.
What is the InChIKey of 2-(methylsulfanylmethyl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one?
The InChIKey is JAWXYNUGCNYWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18OS/c1-10(2)12-5-7-13(8-6-12)14(15)11(3)9-16-4/h5-8,10H,3,9H2,1-2,4H3.
What are the key properties of 2-(methylsulfanylmethyl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one?
2-(methylsulfanylmethyl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one has a molecular weight of 234.36 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfanylmethyl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 177446300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).