S-methyl 2-(4-methoxyphenyl)-2,2-bis(methylsulfanyl)ethanethioate

C12H16O2S3 — CID 10637130

IUPACS-methyl 2-(4-methoxyphenyl)-2,2-bis(methylsulfanyl)ethanethioate
SMILESCOc1ccc(C(SC)(SC)C(=O)SC)cc1
InChIInChI=1S/C12H16O2S3/c1-14-10-7-5-9(6-8-10)12(16-3,17-4)11(13)15-2/h5-8H,1-4H3
InChIKeyNBPAOROXUKZNRG-UHFFFAOYSA-N
MW288.46 g/mol
LogP3.46
Rot. Bonds5

About S-methyl 2-(4-methoxyphenyl)-2,2-bis(methylsulfanyl)ethanethioate

S-methyl 2-(4-methoxyphenyl)-2,2-bis(methylsulfanyl)ethanethioate (PubChem CID 10637130) has the molecular formula C12H16O2S3 and a molecular weight of 288.46 g/mol. Its IUPAC name is S-methyl 2-(4-methoxyphenyl)-2,2-bis(methylsulfanyl)ethanethioate.

Molecular Properties

Compound NameS-methyl 2-(4-methoxyphenyl)-2,2-bis(methylsulfanyl)ethanethioate
PubChem CID10637130
Molecular FormulaC12H16O2S3
Molecular Weight288.46 g/mol
Exact Mass288.03
IUPAC NameS-methyl 2-(4-methoxyphenyl)-2,2-bis(methylsulfanyl)ethanethioate
SMILESCOc1ccc(C(SC)(SC)C(=O)SC)cc1
InChIInChI=1S/C12H16O2S3/c1-14-10-7-5-9(6-8-10)12(16-3,17-4)11(13)15-2/h5-8H,1-4H3
InChIKeyNBPAOROXUKZNRG-UHFFFAOYSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-methyl 2-(4-methoxyphenyl)-2,2-bis(methylsulfanyl)ethanethioate 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

1-methoxy-4-(2-methylsulfanylpropan-2-yl)benzene
CID 123567151
S-methyl 2-(4-methoxyphenyl)-2-oxoethanethioate
CID 12957088
CID 102373172
CID 102373172
2,2-difluoro-2-(4-methoxyphenyl)acetamide
CID 115022146
1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene;terephthalic acid
CID 22421309
2-bromo-1,2-bis(4-methoxyphenyl)propan-1-one
CID 129261159
[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 22947159
methyl 4-[2-(4-methoxyphenyl)propan-2-yl]benzoate
CID 122488284
2,2-difluoro-2-[4-(4-methoxyphenyl)phenyl]acetic acid
CID 22575053
ethane;methane;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 159845877
5-(4-methoxyphenyl)-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one
CID 71326301
methyl 4,4-bis(4-methoxyphenyl)pentanoate
CID 118933680

Frequently Asked Questions

What is the IUPAC name of S-methyl 2-(4-methoxyphenyl)-2,2-bis(methylsulfanyl)ethanethioate?
The IUPAC name of S-methyl 2-(4-methoxyphenyl)-2,2-bis(methylsulfanyl)ethanethioate (CID 10637130) is S-methyl 2-(4-methoxyphenyl)-2,2-bis(methylsulfanyl)ethanethioate.
What is the SMILES notation for S-methyl 2-(4-methoxyphenyl)-2,2-bis(methylsulfanyl)ethanethioate?
The canonical SMILES for S-methyl 2-(4-methoxyphenyl)-2,2-bis(methylsulfanyl)ethanethioate is COc1ccc(C(SC)(SC)C(=O)SC)cc1.
What is the InChIKey of S-methyl 2-(4-methoxyphenyl)-2,2-bis(methylsulfanyl)ethanethioate?
The InChIKey is NBPAOROXUKZNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S3/c1-14-10-7-5-9(6-8-10)12(16-3,17-4)11(13)15-2/h5-8H,1-4H3.
What are the key properties of S-methyl 2-(4-methoxyphenyl)-2,2-bis(methylsulfanyl)ethanethioate?
S-methyl 2-(4-methoxyphenyl)-2,2-bis(methylsulfanyl)ethanethioate has a molecular weight of 288.46 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 2-(4-methoxyphenyl)-2,2-bis(methylsulfanyl)ethanethioate is sourced from PubChem (CID 10637130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).