methanethiol;1-phenylbutan-1-one

C11H16OS — CID 143799522

IUPACmethanethiol;1-phenylbutan-1-one
SMILESCCCC(=O)c1ccccc1.CS
InChIInChI=1S/C10H12O.CH4S/c1-2-6-10(11)9-7-4-3-5-8-9;1-2/h3-5,7-8H,2,6H2,1H3;2H,1H3
InChIKeyRAIIZLOWQDSXKE-UHFFFAOYSA-N
MW196.32 g/mol
LogP3.22
Rot. Bonds3

About methanethiol;1-phenylbutan-1-one

methanethiol;1-phenylbutan-1-one (PubChem CID 143799522) has the molecular formula C11H16OS and a molecular weight of 196.32 g/mol. Its IUPAC name is methanethiol;1-phenylbutan-1-one.

Molecular Properties

Compound Namemethanethiol;1-phenylbutan-1-one
PubChem CID143799522
Molecular FormulaC11H16OS
Molecular Weight196.32 g/mol
Exact Mass196.09
IUPAC Namemethanethiol;1-phenylbutan-1-one
SMILESCCCC(=O)c1ccccc1.CS
InChIInChI=1S/C10H12O.CH4S/c1-2-6-10(11)9-7-4-3-5-8-9;1-2/h3-5,7-8H,2,6H2,1H3;2H,1H3
InChIKeyRAIIZLOWQDSXKE-UHFFFAOYSA-N
XLogP3.22
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.32
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methanethiol;1-phenylbutan-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-phenylbutan-1-one
CID 10315
1-phenylbutan-1-one;hydrobromide
CID 139638507
molecular hydrogen;1-phenylbutan-1-one
CID 142208814
ethane;1-phenylpentan-1-one
CID 143728184
1-phenylheptadecan-1-one
CID 577626
1-phenylnonane-1,4-dione
CID 570990
butanoic acid;2-hydroxy-1-phenylethanone
CID 175969128
1-phenyl(111C)propan-1-one
CID 11159350
ethane;3-hydroxy-1-phenylpropan-1-one
CID 90864393
4-oxo-4-phenylbutanethioic S-acid
CID 54460780
1-phenylpropan-1-one;zirconium
CID 173295106
1,15-diphenylpentadecane-1,15-dione
CID 159981687

Frequently Asked Questions

What is the IUPAC name of methanethiol;1-phenylbutan-1-one?
The IUPAC name of methanethiol;1-phenylbutan-1-one (CID 143799522) is methanethiol;1-phenylbutan-1-one.
What is the SMILES notation for methanethiol;1-phenylbutan-1-one?
The canonical SMILES for methanethiol;1-phenylbutan-1-one is CCCC(=O)c1ccccc1.CS.
What is the InChIKey of methanethiol;1-phenylbutan-1-one?
The InChIKey is RAIIZLOWQDSXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O.CH4S/c1-2-6-10(11)9-7-4-3-5-8-9;1-2/h3-5,7-8H,2,6H2,1H3;2H,1H3.
What are the key properties of methanethiol;1-phenylbutan-1-one?
methanethiol;1-phenylbutan-1-one has a molecular weight of 196.32 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methanethiol;1-phenylbutan-1-one is sourced from PubChem (CID 143799522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).