S-(4-methoxy-3-methylphenyl) methanethioate

C9H10O2S — CID 117033657

IUPACS-(4-methoxy-3-methylphenyl) methanethioate
SMILESCOc1ccc(SC=O)cc1C
InChIInChI=1S/C9H10O2S/c1-7-5-8(12-6-10)3-4-9(7)11-2/h3-6H,1-2H3
InChIKeyLYCJNYLDPNLFEF-UHFFFAOYSA-N
MW182.24 g/mol
LogP2.29
Rot. Bonds3

About S-(4-methoxy-3-methylphenyl) methanethioate

S-(4-methoxy-3-methylphenyl) methanethioate (PubChem CID 117033657) has the molecular formula C9H10O2S and a molecular weight of 182.24 g/mol. Its IUPAC name is S-(4-methoxy-3-methylphenyl) methanethioate.

Molecular Properties

Compound NameS-(4-methoxy-3-methylphenyl) methanethioate
PubChem CID117033657
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC NameS-(4-methoxy-3-methylphenyl) methanethioate
SMILESCOc1ccc(SC=O)cc1C
InChIInChI=1S/C9H10O2S/c1-7-5-8(12-6-10)3-4-9(7)11-2/h3-6H,1-2H3
InChIKeyLYCJNYLDPNLFEF-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'}

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Related Compounds

1-methoxy-2-methyl-4-(methyldisulfanyl)benzene
CID 58500296
S-(2-methoxy-5-methylphenyl) methanethioate
CID 117033659
(4-methoxy-3-methylphenyl)sulfanylhydrazine
CID 117036006
4-(4-methoxy-3-methylphenyl)sulfanyl-2-methylphenol
CID 54033630
4-(2,2-dimethylpropylsulfanyl)-1-methoxy-2-methylbenzene
CID 170743959
ethyl (4-methoxy-3-methylphenyl)sulfanylformate
CID 117035892
2-(4-methoxy-3-methylphenyl)sulfanyl-N-methylethanamine
CID 117032557
1-methoxy-2,4-dimethyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
CID 169444379
1-(4-methoxy-3-methylphenyl)sulfanylcyclopropane-1-carboxylic acid
CID 117032210
3-(4-methoxy-3-methylphenyl)sulfanyl-2,2-dimethylpropan-1-amine
CID 117032776
2-(4-methoxy-3-methylphenyl)-2-oxoacetaldehyde
CID 83529774
2-(4-methoxy-3-methylphenyl)sulfanylbutanoic acid
CID 117035324

Frequently Asked Questions

What is the IUPAC name of S-(4-methoxy-3-methylphenyl) methanethioate?
The IUPAC name of S-(4-methoxy-3-methylphenyl) methanethioate (CID 117033657) is S-(4-methoxy-3-methylphenyl) methanethioate.
What is the SMILES notation for S-(4-methoxy-3-methylphenyl) methanethioate?
The canonical SMILES for S-(4-methoxy-3-methylphenyl) methanethioate is COc1ccc(SC=O)cc1C.
What is the InChIKey of S-(4-methoxy-3-methylphenyl) methanethioate?
The InChIKey is LYCJNYLDPNLFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S/c1-7-5-8(12-6-10)3-4-9(7)11-2/h3-6H,1-2H3.
What are the key properties of S-(4-methoxy-3-methylphenyl) methanethioate?
S-(4-methoxy-3-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-(4-methoxy-3-methylphenyl) methanethioate is sourced from PubChem (CID 117033657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).