1-(4-methylsulfonylphenyl)ethanethiol

C9H12O2S2 — CID 43124121

IUPAC1-(4-methylsulfonylphenyl)ethanethiol
SMILESCC(S)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C9H12O2S2/c1-7(12)8-3-5-9(6-4-8)13(2,10)11/h3-7,12H,1-2H3
InChIKeyAUANUWLPRULWHI-UHFFFAOYSA-N
MW216.33 g/mol
LogP2.08
Rot. Bonds2

About 1-(4-methylsulfonylphenyl)ethanethiol

1-(4-methylsulfonylphenyl)ethanethiol (PubChem CID 43124121) has the molecular formula C9H12O2S2 and a molecular weight of 216.33 g/mol. Its IUPAC name is 1-(4-methylsulfonylphenyl)ethanethiol.

Molecular Properties

Compound Name1-(4-methylsulfonylphenyl)ethanethiol
PubChem CID43124121
Molecular FormulaC9H12O2S2
Molecular Weight216.33 g/mol
Exact Mass216.03
IUPAC Name1-(4-methylsulfonylphenyl)ethanethiol
SMILESCC(S)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C9H12O2S2/c1-7(12)8-3-5-9(6-4-8)13(2,10)11/h3-7,12H,1-2H3
InChIKeyAUANUWLPRULWHI-UHFFFAOYSA-N
XLogP2.08
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethane;(1S)-1-(4-methylsulfonylphenyl)ethanol
CID 143418064
(4-methylsulfonylphenyl)-(4-propan-2-ylphenyl)methanone
CID 43625045
chloro-(4-methylsulfonylphenyl)methanol
CID 172793429
amino-(4-methylsulfonylphenyl)methanol
CID 116939660
1-(4-methylsulfonylphenyl)ethyl acetate
CID 174500289
(1S)-3-methyl-1-(4-methylsulfonylphenyl)butan-1-amine
CID 96590996
(1R,2S)-3-fluoro-2-methyl-1-(4-methylsulfonylphenyl)propan-1-ol
CID 59667462
(1S)-2-methyl-1-(4-methylsulfonylphenyl)butan-1-amine
CID 171217927
N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]ethanesulfonamide
CID 94211223
(1S,2S,3R)-1,3-difluoro-1-(4-methylsulfonylphenyl)butan-2-amine
CID 166062873
(1R)-1-[4-(4-methylsulfonylphenyl)sulfanylphenyl]ethanamine
CID 78939076
2-methyl-1-(4-methylsulfonylphenyl)propane-1,3-diamine
CID 116933127

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylphenyl)ethanethiol?
The IUPAC name of 1-(4-methylsulfonylphenyl)ethanethiol (CID 43124121) is 1-(4-methylsulfonylphenyl)ethanethiol.
What is the SMILES notation for 1-(4-methylsulfonylphenyl)ethanethiol?
The canonical SMILES for 1-(4-methylsulfonylphenyl)ethanethiol is CC(S)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-(4-methylsulfonylphenyl)ethanethiol?
The InChIKey is AUANUWLPRULWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2S2/c1-7(12)8-3-5-9(6-4-8)13(2,10)11/h3-7,12H,1-2H3.
What are the key properties of 1-(4-methylsulfonylphenyl)ethanethiol?
1-(4-methylsulfonylphenyl)ethanethiol has a molecular weight of 216.33 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylphenyl)ethanethiol is sourced from PubChem (CID 43124121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).