2-amino-3-(4-phenoxyphenyl)sulfonylpropane-1-thiol

C15H17NO3S2 — CID 54495806

IUPAC2-amino-3-(4-phenoxyphenyl)sulfonylpropane-1-thiol
SMILESNC(CS)CS(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C15H17NO3S2/c16-12(10-20)11-21(17,18)15-8-6-14(7-9-15)19-13-4-2-1-3-5-13/h1-9,12,20H,10-11,16H2
InChIKeyXYZUIRWPVHOACI-UHFFFAOYSA-N
MW323.44 g/mol
LogP2.51
Rot. Bonds6

About 2-amino-3-(4-phenoxyphenyl)sulfonylpropane-1-thiol

2-amino-3-(4-phenoxyphenyl)sulfonylpropane-1-thiol (PubChem CID 54495806) has the molecular formula C15H17NO3S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 2-amino-3-(4-phenoxyphenyl)sulfonylpropane-1-thiol.

Molecular Properties

Compound Name2-amino-3-(4-phenoxyphenyl)sulfonylpropane-1-thiol
PubChem CID54495806
Molecular FormulaC15H17NO3S2
Molecular Weight323.44 g/mol
Exact Mass323.06
IUPAC Name2-amino-3-(4-phenoxyphenyl)sulfonylpropane-1-thiol
SMILESNC(CS)CS(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C15H17NO3S2/c16-12(10-20)11-21(17,18)15-8-6-14(7-9-15)19-13-4-2-1-3-5-13/h1-9,12,20H,10-11,16H2
InChIKeyXYZUIRWPVHOACI-UHFFFAOYSA-N
XLogP2.51
TPSA69.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-phenoxyphenyl)sulfonylbutane-2-thiol
CID 54239050
2-amino-2-(4-phenoxyphenyl)ethanethiol
CID 116830487
1-(benzenesulfonyl)-3-methoxypropan-2-amine
CID 107508474
N-hydroxy-2-(4-phenoxyphenyl)sulfonylacetamide
CID 11616500
1-(benzenesulfonyl)-4-[4-[4-[4-(benzenesulfonyl)phenoxy]phenyl]sulfonylphenoxy]benzene
CID 175665287
(3R,4R)-3-[(4-phenoxyphenyl)sulfonylmethyl]-4-sulfanylpyrrolidine-1-carboxamide
CID 58307574
1-(benzenesulfonyl)propan-2-amine
CID 62917209
(2R)-2-[acetyl(methyl)amino]-N-hydroxy-3-(4-phenoxyphenyl)sulfonylpropanamide
CID 11741226
2-amino-N-hydroxy-3,3-dimethyl-4-(4-phenoxyphenyl)sulfonylbutanamide;hydrochloride
CID 18406833
2-amino-N-hydroxy-3-(4-phenoxyphenyl)sulfonyl-2-phenylpropanamide
CID 21130554
cis-(1R,2S)-2-[(4-phenoxyphenyl)sulfonylmethyl]cyclopentane-1-thiol
CID 159387605
cis-(1S,2R)-2-[(4-phenoxyphenyl)sulfonylmethyl]cyclopentane-1-thiol
CID 159387606

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-phenoxyphenyl)sulfonylpropane-1-thiol?
The IUPAC name of 2-amino-3-(4-phenoxyphenyl)sulfonylpropane-1-thiol (CID 54495806) is 2-amino-3-(4-phenoxyphenyl)sulfonylpropane-1-thiol.
What is the SMILES notation for 2-amino-3-(4-phenoxyphenyl)sulfonylpropane-1-thiol?
The canonical SMILES for 2-amino-3-(4-phenoxyphenyl)sulfonylpropane-1-thiol is NC(CS)CS(=O)(=O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-amino-3-(4-phenoxyphenyl)sulfonylpropane-1-thiol?
The InChIKey is XYZUIRWPVHOACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S2/c16-12(10-20)11-21(17,18)15-8-6-14(7-9-15)19-13-4-2-1-3-5-13/h1-9,12,20H,10-11,16H2.
What are the key properties of 2-amino-3-(4-phenoxyphenyl)sulfonylpropane-1-thiol?
2-amino-3-(4-phenoxyphenyl)sulfonylpropane-1-thiol has a molecular weight of 323.44 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-phenoxyphenyl)sulfonylpropane-1-thiol is sourced from PubChem (CID 54495806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).