2-(1-methylthian-1-yl)-1-phenylethanone

C14H20OS — CID 123306691

IUPAC2-(1-methylthian-1-yl)-1-phenylethanone
SMILESCS1(CC(=O)c2ccccc2)CCCCC1
InChIInChI=1S/C14H20OS/c1-16(10-6-3-7-11-16)12-14(15)13-8-4-2-5-9-13/h2,4-5,8-9H,3,6-7,10-12H2,1H3
InChIKeyKVIIGTNKQZVPSJ-UHFFFAOYSA-N
MW236.38 g/mol
LogP3.49
Rot. Bonds3

About 2-(1-methylthian-1-yl)-1-phenylethanone

2-(1-methylthian-1-yl)-1-phenylethanone (PubChem CID 123306691) has the molecular formula C14H20OS and a molecular weight of 236.38 g/mol. Its IUPAC name is 2-(1-methylthian-1-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(1-methylthian-1-yl)-1-phenylethanone
PubChem CID123306691
Molecular FormulaC14H20OS
Molecular Weight236.38 g/mol
Exact Mass236.12
IUPAC Name2-(1-methylthian-1-yl)-1-phenylethanone
SMILESCS1(CC(=O)c2ccccc2)CCCCC1
InChIInChI=1S/C14H20OS/c1-16(10-6-3-7-11-16)12-14(15)13-8-4-2-5-9-13/h2,4-5,8-9H,3,6-7,10-12H2,1H3
InChIKeyKVIIGTNKQZVPSJ-UHFFFAOYSA-N
XLogP3.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-(1-methylthian-1-yl)-1-phenylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1-methylcyclohexyl)-1-phenylpropan-1-one
CID 164668624
1-phenyl(111C)propan-1-one
CID 11159350
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
1-phenylpropan-1-one;zirconium
CID 173295106
methane;1-phenylpropan-1-one
CID 67638055
benzene;2-hydroxy-1-phenylethanone
CID 174663024
CID 88763605
CID 88763605
bromomethane;2-bromo-1-phenylethanone;ethane
CID 90907138
1-phenylbutan-1-one
CID 10315
(E)-3,4-dimethyl-1,6-diphenylhex-3-ene-1,6-dione
CID 175490390
2-(3-phenacyliminobutan-2-ylideneamino)-1-phenylethanone
CID 58611626

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylthian-1-yl)-1-phenylethanone?
The IUPAC name of 2-(1-methylthian-1-yl)-1-phenylethanone (CID 123306691) is 2-(1-methylthian-1-yl)-1-phenylethanone.
What is the SMILES notation for 2-(1-methylthian-1-yl)-1-phenylethanone?
The canonical SMILES for 2-(1-methylthian-1-yl)-1-phenylethanone is CS1(CC(=O)c2ccccc2)CCCCC1.
What is the InChIKey of 2-(1-methylthian-1-yl)-1-phenylethanone?
The InChIKey is KVIIGTNKQZVPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20OS/c1-16(10-6-3-7-11-16)12-14(15)13-8-4-2-5-9-13/h2,4-5,8-9H,3,6-7,10-12H2,1H3.
What are the key properties of 2-(1-methylthian-1-yl)-1-phenylethanone?
2-(1-methylthian-1-yl)-1-phenylethanone has a molecular weight of 236.38 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylthian-1-yl)-1-phenylethanone is sourced from PubChem (CID 123306691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).