S-(2-methoxy-5-methylphenyl) methanethioate

C9H10O2S — CID 117033659

IUPACS-(2-methoxy-5-methylphenyl) methanethioate
SMILESCOc1ccc(C)cc1SC=O
InChIInChI=1S/C9H10O2S/c1-7-3-4-8(11-2)9(5-7)12-6-10/h3-6H,1-2H3
InChIKeyQPVRTOMXECWERL-UHFFFAOYSA-N
MW182.24 g/mol
LogP2.29
Rot. Bonds3

About S-(2-methoxy-5-methylphenyl) methanethioate

S-(2-methoxy-5-methylphenyl) methanethioate (PubChem CID 117033659) has the molecular formula C9H10O2S and a molecular weight of 182.24 g/mol. Its IUPAC name is S-(2-methoxy-5-methylphenyl) methanethioate.

Molecular Properties

Compound NameS-(2-methoxy-5-methylphenyl) methanethioate
PubChem CID117033659
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC NameS-(2-methoxy-5-methylphenyl) methanethioate
SMILESCOc1ccc(C)cc1SC=O
InChIInChI=1S/C9H10O2S/c1-7-3-4-8(11-2)9(5-7)12-6-10/h3-6H,1-2H3
InChIKeyQPVRTOMXECWERL-UHFFFAOYSA-N
XLogP2.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-(2-methoxy-5-methylphenyl) methanethioate 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

(2-methoxy-5-methylphenyl) thiohypochlorite
CID 117036074
S-(2-methoxy-5-methylphenyl)thiohydroxylamine
CID 117033753
2-(disulfanyl)-1-methoxy-4-methylbenzene
CID 117033813
S-(4-methoxy-3-methylphenyl) methanethioate
CID 117033657
methyl 2-(2-methoxy-5-methylphenyl)sulfanylacetate
CID 117033992
1-methoxy-2,4-dimethyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
CID 169444379
3-(2-methoxy-5-methylphenyl)-2-methylpropanal
CID 64666639
2-(2-methoxy-5-methylphenyl)sulfanylaniline
CID 82118800
3-(2-methoxy-5-methylphenyl)sulfanylbutan-1-amine
CID 117032659
3-[(2,5-dimethylphenyl)sulfanylmethyl]-4-methoxybenzaldehyde
CID 60778710
1-[4-methoxy-3-(2-methoxy-5-methylphenyl)phenyl]ethanamine
CID 82541809
carbanide;3,4-dimethoxybenzaldehyde;1,2-dimethoxy-4-methylbenzene;palladium
CID 158784293

Frequently Asked Questions

What is the IUPAC name of S-(2-methoxy-5-methylphenyl) methanethioate?
The IUPAC name of S-(2-methoxy-5-methylphenyl) methanethioate (CID 117033659) is S-(2-methoxy-5-methylphenyl) methanethioate.
What is the SMILES notation for S-(2-methoxy-5-methylphenyl) methanethioate?
The canonical SMILES for S-(2-methoxy-5-methylphenyl) methanethioate is COc1ccc(C)cc1SC=O.
What is the InChIKey of S-(2-methoxy-5-methylphenyl) methanethioate?
The InChIKey is QPVRTOMXECWERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S/c1-7-3-4-8(11-2)9(5-7)12-6-10/h3-6H,1-2H3.
What are the key properties of S-(2-methoxy-5-methylphenyl) methanethioate?
S-(2-methoxy-5-methylphenyl) methanethioate has a molecular weight of 182.24 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-methoxy-5-methylphenyl) methanethioate is sourced from PubChem (CID 117033659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).