3-sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one

C12H16OS — CID 116830773

IUPAC3-sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one
SMILESCc1cc(C)c(C(=O)CCS)cc1C
InChIInChI=1S/C12H16OS/c1-8-6-10(3)11(7-9(8)2)12(13)4-5-14/h6-7,14H,4-5H2,1-3H3
InChIKeyUZZLPKQVIHPORO-UHFFFAOYSA-N
MW208.33 g/mol
LogP3.11
Rot. Bonds3

About 3-sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one

3-sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one (PubChem CID 116830773) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is 3-sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one.

Molecular Properties

Compound Name3-sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one
PubChem CID116830773
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name3-sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one
SMILESCc1cc(C)c(C(=O)CCS)cc1C
InChIInChI=1S/C12H16OS/c1-8-6-10(3)11(7-9(8)2)12(13)4-5-14/h6-7,14H,4-5H2,1-3H3
InChIKeyUZZLPKQVIHPORO-UHFFFAOYSA-N
XLogP3.11
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(2,4,5-trimethylphenyl)butan-1-one
CID 55269935
3-amino-1-(2,4,5-trimethylphenyl)propan-1-one
CID 82281454
5-oxo-5-(2,4,5-trimethylphenyl)pentanoic acid
CID 24727183
1-(2,4,5-trimethylphenyl)nonan-1-one
CID 112698850
7-amino-1-(2,4,5-trimethylphenyl)heptan-1-one
CID 116551392
3-(oxolan-2-yl)-1-(2,4,5-trimethylphenyl)propan-1-one
CID 114975824
1-(4-hydroxy-2,5-dimethylphenyl)butan-1-one
CID 81251881
1-(4-methoxy-2,5-dimethylphenyl)pentane-1,4-dione
CID 94686157
1-[2,5-dimethyl-4-(3-oxobutanoyl)phenyl]butane-1,3-dione
CID 144612381
2-[3-(dimethylamino)propyl-methylamino]-1-(2,4,5-trimethylphenyl)ethanone
CID 63699719
2-[methyl(propan-2-yl)amino]-1-(2,4,5-trimethylphenyl)ethanone
CID 43219755
2-(dipropylamino)-1-(2,4,5-trimethylphenyl)ethanone
CID 43219591

Frequently Asked Questions

What is the IUPAC name of 3-sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one?
The IUPAC name of 3-sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one (CID 116830773) is 3-sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one.
What is the SMILES notation for 3-sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one?
The canonical SMILES for 3-sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one is Cc1cc(C)c(C(=O)CCS)cc1C.
What is the InChIKey of 3-sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one?
The InChIKey is UZZLPKQVIHPORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS/c1-8-6-10(3)11(7-9(8)2)12(13)4-5-14/h6-7,14H,4-5H2,1-3H3.
What are the key properties of 3-sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one?
3-sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one has a molecular weight of 208.33 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one is sourced from PubChem (CID 116830773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).