O-ethyl (4-methylphenyl)sulfanylmethanethioate

C10H12OS2 — CID 15256931

IUPACO-ethyl (4-methylphenyl)sulfanylmethanethioate
SMILESCCOC(=S)Sc1ccc(C)cc1
InChIInChI=1S/C10H12OS2/c1-3-11-10(12)13-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3
InChIKeyBXPCZSGDIIWQOR-UHFFFAOYSA-N
MW212.34 g/mol
LogP3.41
Rot. Bonds2

About O-ethyl (4-methylphenyl)sulfanylmethanethioate

O-ethyl (4-methylphenyl)sulfanylmethanethioate (PubChem CID 15256931) has the molecular formula C10H12OS2 and a molecular weight of 212.34 g/mol. Its IUPAC name is O-ethyl (4-methylphenyl)sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl (4-methylphenyl)sulfanylmethanethioate
PubChem CID15256931
Molecular FormulaC10H12OS2
Molecular Weight212.34 g/mol
Exact Mass212.03
IUPAC NameO-ethyl (4-methylphenyl)sulfanylmethanethioate
SMILESCCOC(=S)Sc1ccc(C)cc1
InChIInChI=1S/C10H12OS2/c1-3-11-10(12)13-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3
InChIKeyBXPCZSGDIIWQOR-UHFFFAOYSA-N
XLogP3.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze O-ethyl (4-methylphenyl)sulfanylmethanethioate 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

O-ethyl [3-(aminomethyl)-4-fluorophenyl]sulfanylmethanethioate
CID 174536699
O-ethyl (3,4,5-trichlorophenyl)sulfanylmethanethioate
CID 134176674
O-ethyl (3-methoxyphenyl)sulfanylmethanethioate
CID 86037588
ethyl 2-(4-methylphenyl)sulfanylprop-2-enoate
CID 91875319
O-ethyl (3-benzylphenyl)sulfanylmethanethioate
CID 87528123
methyl 2-ethoxycarbothioylsulfanyl-4-methylbenzoate
CID 58316390
1,2-bis[(4-methylphenyl)sulfanyl]ethene-1,2-dithiol
CID 76564021
1-methyl-4-[(Z)-1-(4-methylphenyl)but-2-en-2-yl]sulfanylbenzene
CID 134934599
benzylsulfanyl-(4-methylphenyl)sulfanylmethanethione
CID 11289291
O-ethyl (2-ethyl-4-methoxyphenyl)sulfanylmethanethioate
CID 130474380
ethyl 2-(4-methylphenyl)sulfanyl-2-nitrosoacetate
CID 123647314
ethyl 4-(4-methylphenyl)sulfanylbutanoate
CID 13142857

Frequently Asked Questions

What is the IUPAC name of O-ethyl (4-methylphenyl)sulfanylmethanethioate?
The IUPAC name of O-ethyl (4-methylphenyl)sulfanylmethanethioate (CID 15256931) is O-ethyl (4-methylphenyl)sulfanylmethanethioate.
What is the SMILES notation for O-ethyl (4-methylphenyl)sulfanylmethanethioate?
The canonical SMILES for O-ethyl (4-methylphenyl)sulfanylmethanethioate is CCOC(=S)Sc1ccc(C)cc1.
What is the InChIKey of O-ethyl (4-methylphenyl)sulfanylmethanethioate?
The InChIKey is BXPCZSGDIIWQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS2/c1-3-11-10(12)13-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3.
What are the key properties of O-ethyl (4-methylphenyl)sulfanylmethanethioate?
O-ethyl (4-methylphenyl)sulfanylmethanethioate has a molecular weight of 212.34 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl (4-methylphenyl)sulfanylmethanethioate is sourced from PubChem (CID 15256931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).