3-(4-amino-3-methylsulfonylphenyl)propane-1-thiol

C10H15NO2S2 — CID 116998644

IUPAC3-(4-amino-3-methylsulfonylphenyl)propane-1-thiol
SMILESCS(=O)(=O)c1cc(CCCS)ccc1N
InChIInChI=1S/C10H15NO2S2/c1-15(12,13)10-7-8(3-2-6-14)4-5-9(10)11/h4-5,7,14H,2-3,6,11H2,1H3
InChIKeyWBTZWESESOBCNW-UHFFFAOYSA-N
MW245.37 g/mol
LogP1.53
Rot. Bonds4

About 3-(4-amino-3-methylsulfonylphenyl)propane-1-thiol

3-(4-amino-3-methylsulfonylphenyl)propane-1-thiol (PubChem CID 116998644) has the molecular formula C10H15NO2S2 and a molecular weight of 245.37 g/mol. Its IUPAC name is 3-(4-amino-3-methylsulfonylphenyl)propane-1-thiol.

Molecular Properties

Compound Name3-(4-amino-3-methylsulfonylphenyl)propane-1-thiol
PubChem CID116998644
Molecular FormulaC10H15NO2S2
Molecular Weight245.37 g/mol
Exact Mass245.05
IUPAC Name3-(4-amino-3-methylsulfonylphenyl)propane-1-thiol
SMILESCS(=O)(=O)c1cc(CCCS)ccc1N
InChIInChI=1S/C10H15NO2S2/c1-15(12,13)10-7-8(3-2-6-14)4-5-9(10)11/h4-5,7,14H,2-3,6,11H2,1H3
InChIKeyWBTZWESESOBCNW-UHFFFAOYSA-N
XLogP1.53
TPSA60.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3-methylsulfonylphenyl)propane-1-thiol?
The IUPAC name of 3-(4-amino-3-methylsulfonylphenyl)propane-1-thiol (CID 116998644) is 3-(4-amino-3-methylsulfonylphenyl)propane-1-thiol.
What is the SMILES notation for 3-(4-amino-3-methylsulfonylphenyl)propane-1-thiol?
The canonical SMILES for 3-(4-amino-3-methylsulfonylphenyl)propane-1-thiol is CS(=O)(=O)c1cc(CCCS)ccc1N.
What is the InChIKey of 3-(4-amino-3-methylsulfonylphenyl)propane-1-thiol?
The InChIKey is WBTZWESESOBCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2S2/c1-15(12,13)10-7-8(3-2-6-14)4-5-9(10)11/h4-5,7,14H,2-3,6,11H2,1H3.
What are the key properties of 3-(4-amino-3-methylsulfonylphenyl)propane-1-thiol?
3-(4-amino-3-methylsulfonylphenyl)propane-1-thiol has a molecular weight of 245.37 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3-methylsulfonylphenyl)propane-1-thiol is sourced from PubChem (CID 116998644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).