4-(2,5-dimethylphenyl)sulfanylbutan-2-one

C12H16OS — CID 43226054

IUPAC4-(2,5-dimethylphenyl)sulfanylbutan-2-one
SMILESCC(=O)CCSc1cc(C)ccc1C
InChIInChI=1S/C12H16OS/c1-9-4-5-10(2)12(8-9)14-7-6-11(3)13/h4-5,8H,6-7H2,1-3H3
InChIKeyLZNIOTLYHHUSOH-UHFFFAOYSA-N
MW208.33 g/mol
LogP3.37
Rot. Bonds4

About 4-(2,5-dimethylphenyl)sulfanylbutan-2-one

4-(2,5-dimethylphenyl)sulfanylbutan-2-one (PubChem CID 43226054) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is 4-(2,5-dimethylphenyl)sulfanylbutan-2-one.

Molecular Properties

Compound Name4-(2,5-dimethylphenyl)sulfanylbutan-2-one
PubChem CID43226054
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name4-(2,5-dimethylphenyl)sulfanylbutan-2-one
SMILESCC(=O)CCSc1cc(C)ccc1C
InChIInChI=1S/C12H16OS/c1-9-4-5-10(2)12(8-9)14-7-6-11(3)13/h4-5,8H,6-7H2,1-3H3
InChIKeyLZNIOTLYHHUSOH-UHFFFAOYSA-N
XLogP3.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 3-(2,5-dimethylphenyl)sulfanylpropanoate
CID 43242907
2-[3-(2,5-dimethylphenyl)sulfanylpropanoylamino]acetic acid
CID 82042807
2-(2,5-dimethylphenyl)sulfanyl-1-(4-methylphenyl)ethanone
CID 43413759
4-(2,5-dimethylphenyl)sulfanylbutan-2-amine
CID 64650590
methyl 2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-3-hydroxypropanoate
CID 43405647
N-[2-(2-amino-5-methylphenyl)sulfanylethyl]acetamide
CID 79142236
2-(2,5-dimethylphenyl)sulfanyl-N,N-bis(2-hydroxyethyl)acetamide
CID 60653053
N-(2,4-dimethylphenyl)-2-(2,5-dimethylphenyl)sulfanylacetamide
CID 24679630
3-(5-amino-2-methylphenyl)sulfanyl-N-methylpropanamide
CID 79140974
S-(2,5-dimethylphenyl) carbamothioate
CID 117035966
N-[2-(2,5-dimethylphenyl)sulfanylethyl]-2,2,2-trifluoroethanamine
CID 62584860
2-[2-(2,5-dimethylphenyl)sulfanylethoxy]ethanamine
CID 94684706

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenyl)sulfanylbutan-2-one?
The IUPAC name of 4-(2,5-dimethylphenyl)sulfanylbutan-2-one (CID 43226054) is 4-(2,5-dimethylphenyl)sulfanylbutan-2-one.
What is the SMILES notation for 4-(2,5-dimethylphenyl)sulfanylbutan-2-one?
The canonical SMILES for 4-(2,5-dimethylphenyl)sulfanylbutan-2-one is CC(=O)CCSc1cc(C)ccc1C.
What is the InChIKey of 4-(2,5-dimethylphenyl)sulfanylbutan-2-one?
The InChIKey is LZNIOTLYHHUSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS/c1-9-4-5-10(2)12(8-9)14-7-6-11(3)13/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 4-(2,5-dimethylphenyl)sulfanylbutan-2-one?
4-(2,5-dimethylphenyl)sulfanylbutan-2-one has a molecular weight of 208.33 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylphenyl)sulfanylbutan-2-one is sourced from PubChem (CID 43226054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).