1-[(4S)-2,2-dimethylthian-4-yl]propan-1-one

C10H18OS — CID 911670

IUPAC1-[(4S)-2,2-dimethylthian-4-yl]propan-1-one
SMILESCCC(=O)[C@H]1CCSC(C)(C)C1
InChIInChI=1S/C10H18OS/c1-4-9(11)8-5-6-12-10(2,3)7-8/h8H,4-7H2,1-3H3/t8-/m0/s1
InChIKeyIZAVQVDUYWGIPE-QMMMGPOBSA-N
MW186.32 g/mol
LogP2.89
Rot. Bonds2

About 1-[(4S)-2,2-dimethylthian-4-yl]propan-1-one

1-[(4S)-2,2-dimethylthian-4-yl]propan-1-one (PubChem CID 911670) has the molecular formula C10H18OS and a molecular weight of 186.32 g/mol. Its IUPAC name is 1-[(4S)-2,2-dimethylthian-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[(4S)-2,2-dimethylthian-4-yl]propan-1-one
PubChem CID911670
Molecular FormulaC10H18OS
Molecular Weight186.32 g/mol
Exact Mass186.11
IUPAC Name1-[(4S)-2,2-dimethylthian-4-yl]propan-1-one
SMILESCCC(=O)[C@H]1CCSC(C)(C)C1
InChIInChI=1S/C10H18OS/c1-4-9(11)8-5-6-12-10(2,3)7-8/h8H,4-7H2,1-3H3/t8-/m0/s1
InChIKeyIZAVQVDUYWGIPE-QMMMGPOBSA-N
XLogP2.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(4S)-2,2-dimethylthian-4-yl]propan-1-one 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

1-(2-ethyl-2-methylthian-4-yl)butan-1-one
CID 3517256
1-[(2R,4S)-2-ethyl-2-methylthian-4-yl]butan-1-one
CID 911893
1-(2,2-dimethyloxan-4-yl)propan-1-one
CID 3342537
N-methyl-4-propanoylcyclohexane-1-carboxamide
CID 170174898
1-spiro[4.5]decan-8-ylpropan-1-one
CID 114820945
1-(4-hydroxycyclohexyl)propan-1-one
CID 51039861
4-propanoylcyclohexane-1-carboxamide
CID 118218321
1-(2-aminospiro[3.3]heptan-6-yl)propan-1-one;hydrochloride
CID 142754446
1-piperidin-4-ylpropan-1-one;hydroiodide
CID 142277928
1-(3,3-dimethylcyclopentyl)butan-1-one
CID 83047975
1-(2,2-difluorospiro[2.5]octan-6-yl)propan-1-one
CID 130457436
1-[3-(methylamino)cyclobutyl]propan-1-one
CID 165469771

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-2,2-dimethylthian-4-yl]propan-1-one?
The IUPAC name of 1-[(4S)-2,2-dimethylthian-4-yl]propan-1-one (CID 911670) is 1-[(4S)-2,2-dimethylthian-4-yl]propan-1-one.
What is the SMILES notation for 1-[(4S)-2,2-dimethylthian-4-yl]propan-1-one?
The canonical SMILES for 1-[(4S)-2,2-dimethylthian-4-yl]propan-1-one is CCC(=O)[C@H]1CCSC(C)(C)C1.
What is the InChIKey of 1-[(4S)-2,2-dimethylthian-4-yl]propan-1-one?
The InChIKey is IZAVQVDUYWGIPE-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H18OS/c1-4-9(11)8-5-6-12-10(2,3)7-8/h8H,4-7H2,1-3H3/t8-/m0/s1.
What are the key properties of 1-[(4S)-2,2-dimethylthian-4-yl]propan-1-one?
1-[(4S)-2,2-dimethylthian-4-yl]propan-1-one has a molecular weight of 186.32 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-2,2-dimethylthian-4-yl]propan-1-one is sourced from PubChem (CID 911670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).