S-(4-methylphenyl) propanethioate

C10H12OS — CID 3870745

IUPACS-(4-methylphenyl) propanethioate
SMILESCCC(=O)Sc1ccc(C)cc1
InChIInChI=1S/C10H12OS/c1-3-10(11)12-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3
InChIKeyQCOJPGJASADAIQ-UHFFFAOYSA-N
MW180.27 g/mol
LogP3.02
Rot. Bonds2

About S-(4-methylphenyl) propanethioate

S-(4-methylphenyl) propanethioate (PubChem CID 3870745) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is S-(4-methylphenyl) propanethioate.

Molecular Properties

Compound NameS-(4-methylphenyl) propanethioate
PubChem CID3870745
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC NameS-(4-methylphenyl) propanethioate
SMILESCCC(=O)Sc1ccc(C)cc1
InChIInChI=1S/C10H12OS/c1-3-10(11)12-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3
InChIKeyQCOJPGJASADAIQ-UHFFFAOYSA-N
XLogP3.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze S-(4-methylphenyl) propanethioate 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

p-Tolyl sulfoxide
CID 15680
Benzene, 1-methyl-4-(methylthio)-
CID 69334
2-[(4-Methylphenyl)sulfanyl]acetic acid
CID 59545
Methyl 4-methylphenylsulfoxide
CID 136743
Ethanethioic acid, S-phenyl ester
CID 13630
(p-Tolylsulphonyl)acetone
CID 79327
3-((4-Methylphenyl)thio)propionic acid
CID 83694
S-(4-Methylphenyl) ethanethioate
CID 82629
Benzene, 1-methyl-4-(phenylthio)-
CID 138011
4-(Ethylthio)toluene
CID 136431
Ethanol, 2-[(4-methylphenyl)thio]-
CID 83313
Mecaptid
CID 168679

Frequently Asked Questions

What is the IUPAC name of S-(4-methylphenyl) propanethioate?
The IUPAC name of S-(4-methylphenyl) propanethioate (CID 3870745) is S-(4-methylphenyl) propanethioate.
What is the SMILES notation for S-(4-methylphenyl) propanethioate?
The canonical SMILES for S-(4-methylphenyl) propanethioate is CCC(=O)Sc1ccc(C)cc1.
What is the InChIKey of S-(4-methylphenyl) propanethioate?
The InChIKey is QCOJPGJASADAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS/c1-3-10(11)12-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3.
What are the key properties of S-(4-methylphenyl) propanethioate?
S-(4-methylphenyl) propanethioate has a molecular weight of 180.27 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylphenyl) propanethioate is sourced from PubChem (CID 3870745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).