S-(3-methylbutyl) benzenecarbothioate

C12H16OS — CID 23432719

IUPACS-(3-methylbutyl) benzenecarbothioate
SMILESCC(C)CCSC(=O)c1ccccc1
InChIInChI=1S/C12H16OS/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeySTAAFIGLIDGFRT-UHFFFAOYSA-N
MW208.33 g/mol
LogP3.61
Rot. Bonds4

About S-(3-methylbutyl) benzenecarbothioate

S-(3-methylbutyl) benzenecarbothioate (PubChem CID 23432719) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is S-(3-methylbutyl) benzenecarbothioate.

Molecular Properties

Compound NameS-(3-methylbutyl) benzenecarbothioate
PubChem CID23432719
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC NameS-(3-methylbutyl) benzenecarbothioate
SMILESCC(C)CCSC(=O)c1ccccc1
InChIInChI=1S/C12H16OS/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeySTAAFIGLIDGFRT-UHFFFAOYSA-N
XLogP3.61
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 ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze S-(3-methylbutyl) benzenecarbothioate 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

S-decyl benzenecarbothioate
CID 11616108
S-(3-aminopropyl) benzenecarbothioate
CID 71402866
S-[2-(dimethylamino)propyl] benzenecarbothioate
CID 121014742
S-[(4S)-5-ethoxysulfanyl-4-methylpentyl] benzenecarbothioate
CID 143667740
(2S)-2-[(3-benzoylsulfanyl-2-oxopropanoyl)amino]propanoic acid
CID 126726084
benzoylsulfanylmethyl(dimethyl)azanium chloride
CID 171371334
S-(2-carbonochloridoyloxyethyl) benzenecarbothioate
CID 71349045
S-[2-(4-fluorophenyl)ethyl] benzenecarbothioate
CID 11687552
6-methyl-1-phenylheptan-1-one
CID 64505975
S-[3-[ethoxy(dimethyl)silyl]propyl] benzenecarbothioate
CID 59365618
S-(3-oxo-3-phenylpropyl) 3-methylbutanethioate
CID 122700215
6-methyl-3-phenylhept-2-enoic acid
CID 123162067

Frequently Asked Questions

What is the IUPAC name of S-(3-methylbutyl) benzenecarbothioate?
The IUPAC name of S-(3-methylbutyl) benzenecarbothioate (CID 23432719) is S-(3-methylbutyl) benzenecarbothioate.
What is the SMILES notation for S-(3-methylbutyl) benzenecarbothioate?
The canonical SMILES for S-(3-methylbutyl) benzenecarbothioate is CC(C)CCSC(=O)c1ccccc1.
What is the InChIKey of S-(3-methylbutyl) benzenecarbothioate?
The InChIKey is STAAFIGLIDGFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3.
What are the key properties of S-(3-methylbutyl) benzenecarbothioate?
S-(3-methylbutyl) benzenecarbothioate has a molecular weight of 208.33 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-methylbutyl) benzenecarbothioate is sourced from PubChem (CID 23432719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).