2-[(4-methylphenyl)methylsulfonyl]ethanethioamide

C10H13NO2S2 — CID 82182371

IUPAC2-[(4-methylphenyl)methylsulfonyl]ethanethioamide
SMILESCc1ccc(CS(=O)(=O)CC(N)=S)cc1
InChIInChI=1S/C10H13NO2S2/c1-8-2-4-9(5-3-8)6-15(12,13)7-10(11)14/h2-5H,6-7H2,1H3,(H2,11,14)
InChIKeyMVOGQSKZESCEAS-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.20
Rot. Bonds4

About 2-[(4-methylphenyl)methylsulfonyl]ethanethioamide

2-[(4-methylphenyl)methylsulfonyl]ethanethioamide (PubChem CID 82182371) has the molecular formula C10H13NO2S2 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylsulfonyl]ethanethioamide.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylsulfonyl]ethanethioamide
PubChem CID82182371
Molecular FormulaC10H13NO2S2
Molecular Weight243.35 g/mol
Exact Mass243.04
IUPAC Name2-[(4-methylphenyl)methylsulfonyl]ethanethioamide
SMILESCc1ccc(CS(=O)(=O)CC(N)=S)cc1
InChIInChI=1S/C10H13NO2S2/c1-8-2-4-9(5-3-8)6-15(12,13)7-10(11)14/h2-5H,6-7H2,1H3,(H2,11,14)
InChIKeyMVOGQSKZESCEAS-UHFFFAOYSA-N
XLogP1.20
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

alpha-(Methylsulphonyl)toluene
CID 76562
Dithiipin-1,1,4,4-tetroxide analogue 7
CID 9947811
N-[2-(benzylsulfanyl)ethyl]methanesulfonamide
CID 2197817
2-[[[3-(Trifluoromethyl)phenyl]methyl]sulfonyl]ethanethioamide
CID 2777473
{2-[(4-Methylphenyl)methylthio]ethyl}(methylsulfonyl)amine
CID 2899521
Trimethyl-[2-[(4-methylphenyl)methylsulfonyl]ethyl]azanium iodide
CID 73053482
N,N-Dimethyl-2-[(4-methylbenzyl)sulfonyl]ethanamine
CID 73053501
(4-Methylphenyl)methanesulfonamide
CID 19607122
2-Phenylmethanesulfonylethan-1-amine
CID 24700407
3-Phenylmethanesulfonylpropan-1-amine
CID 24703399
2-[[4-(Trifluoromethyl)phenyl]sulphonyl]ethanethioamide
CID 2744227
3-(Benzylsulfonyl)-2-methylpropanamide
CID 335544

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylsulfonyl]ethanethioamide?
The IUPAC name of 2-[(4-methylphenyl)methylsulfonyl]ethanethioamide (CID 82182371) is 2-[(4-methylphenyl)methylsulfonyl]ethanethioamide.
What is the SMILES notation for 2-[(4-methylphenyl)methylsulfonyl]ethanethioamide?
The canonical SMILES for 2-[(4-methylphenyl)methylsulfonyl]ethanethioamide is Cc1ccc(CS(=O)(=O)CC(N)=S)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methylsulfonyl]ethanethioamide?
The InChIKey is MVOGQSKZESCEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S2/c1-8-2-4-9(5-3-8)6-15(12,13)7-10(11)14/h2-5H,6-7H2,1H3,(H2,11,14).
What are the key properties of 2-[(4-methylphenyl)methylsulfonyl]ethanethioamide?
2-[(4-methylphenyl)methylsulfonyl]ethanethioamide has a molecular weight of 243.35 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylsulfonyl]ethanethioamide is sourced from PubChem (CID 82182371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).