S-methyl 2-(4-bromophenyl)butanethioate

C11H13BrOS — CID 123364668

IUPACS-methyl 2-(4-bromophenyl)butanethioate
SMILESCCC(C(=O)SC)c1ccc(Br)cc1
InChIInChI=1S/C11H13BrOS/c1-3-10(11(13)14-2)8-4-6-9(12)7-5-8/h4-7,10H,3H2,1-2H3
InChIKeyJUDQQTXZKKOJOD-UHFFFAOYSA-N
MW273.20 g/mol
LogP3.83
Rot. Bonds3

About S-methyl 2-(4-bromophenyl)butanethioate

S-methyl 2-(4-bromophenyl)butanethioate (PubChem CID 123364668) has the molecular formula C11H13BrOS and a molecular weight of 273.20 g/mol. Its IUPAC name is S-methyl 2-(4-bromophenyl)butanethioate.

Molecular Properties

Compound NameS-methyl 2-(4-bromophenyl)butanethioate
PubChem CID123364668
Molecular FormulaC11H13BrOS
Molecular Weight273.20 g/mol
Exact Mass271.99
IUPAC NameS-methyl 2-(4-bromophenyl)butanethioate
SMILESCCC(C(=O)SC)c1ccc(Br)cc1
InChIInChI=1S/C11H13BrOS/c1-3-10(11(13)14-2)8-4-6-9(12)7-5-8/h4-7,10H,3H2,1-2H3
InChIKeyJUDQQTXZKKOJOD-UHFFFAOYSA-N
XLogP3.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.20
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze S-methyl 2-(4-bromophenyl)butanethioate 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

(2R)-2-(4-bromophenyl)butanoic acid
CID 38988623
ethyl 2-(4-bromophenyl)butanoate
CID 57082745
4-(4-bromophenyl)-2,2-dimethylhexan-3-one
CID 13458704
2-(4-bromophenyl)-4-methylhexanoic acid
CID 79440321
2-(4-bromophenyl)-N-(4-hydroxycyclohexyl)butanamide
CID 91050343
1-(4-bromophenyl)propane-1-thiol
CID 43124141
(2R)-1-[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylbutan-1-one
CID 92769934
methyl 2-(4-bromophenyl)-3-methoxypropanoate
CID 117245340
(2R)-2-(4-bromophenyl)butan-1-ol
CID 59315157
ethyl 2-(4-bromophenyl)-4-methoxybutanoate
CID 143958624
N-[1-(4-bromophenyl)-2-methylsulfanylethyl]acetamide
CID 135065354
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate
CID 8753833

Frequently Asked Questions

What is the IUPAC name of S-methyl 2-(4-bromophenyl)butanethioate?
The IUPAC name of S-methyl 2-(4-bromophenyl)butanethioate (CID 123364668) is S-methyl 2-(4-bromophenyl)butanethioate.
What is the SMILES notation for S-methyl 2-(4-bromophenyl)butanethioate?
The canonical SMILES for S-methyl 2-(4-bromophenyl)butanethioate is CCC(C(=O)SC)c1ccc(Br)cc1.
What is the InChIKey of S-methyl 2-(4-bromophenyl)butanethioate?
The InChIKey is JUDQQTXZKKOJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrOS/c1-3-10(11(13)14-2)8-4-6-9(12)7-5-8/h4-7,10H,3H2,1-2H3.
What are the key properties of S-methyl 2-(4-bromophenyl)butanethioate?
S-methyl 2-(4-bromophenyl)butanethioate has a molecular weight of 273.20 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 2-(4-bromophenyl)butanethioate is sourced from PubChem (CID 123364668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).