4-(4-phenoxyphenyl)sulfonylbutane-2-thiol

C16H18O3S2 — CID 54239050

IUPAC4-(4-phenoxyphenyl)sulfonylbutane-2-thiol
SMILESCC(S)CCS(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C16H18O3S2/c1-13(20)11-12-21(17,18)16-9-7-15(8-10-16)19-14-5-3-2-4-6-14/h2-10,13,20H,11-12H2,1H3
InChIKeyQORRKEUNQMAOKA-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.96
Rot. Bonds6

About 4-(4-phenoxyphenyl)sulfonylbutane-2-thiol

4-(4-phenoxyphenyl)sulfonylbutane-2-thiol (PubChem CID 54239050) has the molecular formula C16H18O3S2 and a molecular weight of 322.45 g/mol. Its IUPAC name is 4-(4-phenoxyphenyl)sulfonylbutane-2-thiol.

Molecular Properties

Compound Name4-(4-phenoxyphenyl)sulfonylbutane-2-thiol
PubChem CID54239050
Molecular FormulaC16H18O3S2
Molecular Weight322.45 g/mol
Exact Mass322.07
IUPAC Name4-(4-phenoxyphenyl)sulfonylbutane-2-thiol
SMILESCC(S)CCS(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C16H18O3S2/c1-13(20)11-12-21(17,18)16-9-7-15(8-10-16)19-14-5-3-2-4-6-14/h2-10,13,20H,11-12H2,1H3
InChIKeyQORRKEUNQMAOKA-UHFFFAOYSA-N
XLogP3.96
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-2-methyl-4-(4-phenoxyphenyl)sulfonylbutanamide
CID 12968522
2-amino-3-(4-phenoxyphenyl)sulfonylpropane-1-thiol
CID 54495806
1-(2-methylpropyl)-4-[4-(4-phenoxyphenyl)sulfonylphenoxy]benzene
CID 139568524
3-(2-methylpropylsulfonyl)-1-(4-phenoxyphenyl)sulfonylazetidine
CID 90594404
N-hydroxy-2-(4-phenoxyphenyl)sulfonylacetamide
CID 11616500
[(2S)-4-(benzenesulfonyl)butan-2-yl] 4-methylbenzenesulfonate
CID 10690392
1-(benzenesulfonyl)-4-[4-[4-[4-(benzenesulfonyl)phenoxy]phenyl]sulfonylphenoxy]benzene
CID 175665287
(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
cis-(1R,2S)-2-[(4-phenoxyphenyl)sulfonylmethyl]cyclopentane-1-thiol
CID 159387605
cis-(1S,2R)-2-[(4-phenoxyphenyl)sulfonylmethyl]cyclopentane-1-thiol
CID 159387606
2-[4-[4-(carboxymethylsulfonyl)phenoxy]phenyl]sulfonylacetic acid
CID 656313

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenoxyphenyl)sulfonylbutane-2-thiol?
The IUPAC name of 4-(4-phenoxyphenyl)sulfonylbutane-2-thiol (CID 54239050) is 4-(4-phenoxyphenyl)sulfonylbutane-2-thiol.
What is the SMILES notation for 4-(4-phenoxyphenyl)sulfonylbutane-2-thiol?
The canonical SMILES for 4-(4-phenoxyphenyl)sulfonylbutane-2-thiol is CC(S)CCS(=O)(=O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 4-(4-phenoxyphenyl)sulfonylbutane-2-thiol?
The InChIKey is QORRKEUNQMAOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3S2/c1-13(20)11-12-21(17,18)16-9-7-15(8-10-16)19-14-5-3-2-4-6-14/h2-10,13,20H,11-12H2,1H3.
What are the key properties of 4-(4-phenoxyphenyl)sulfonylbutane-2-thiol?
4-(4-phenoxyphenyl)sulfonylbutane-2-thiol has a molecular weight of 322.45 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenoxyphenyl)sulfonylbutane-2-thiol is sourced from PubChem (CID 54239050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).