3-(phenylcarbamoylsulfanyl)propane-1-sulfonic acid

C10H13NO4S2 — CID 58663829

IUPAC3-(phenylcarbamoylsulfanyl)propane-1-sulfonic acid
SMILESO=C(Nc1ccccc1)SCCCS(=O)(=O)O
InChIInChI=1S/C10H13NO4S2/c12-10(11-9-5-2-1-3-6-9)16-7-4-8-17(13,14)15/h1-3,5-6H,4,7-8H2,(H,11,12)(H,13,14,15)
InChIKeyLLOFANMGSPRMCE-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.23
Rot. Bonds5

About 3-(phenylcarbamoylsulfanyl)propane-1-sulfonic acid

3-(phenylcarbamoylsulfanyl)propane-1-sulfonic acid (PubChem CID 58663829) has the molecular formula C10H13NO4S2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-(phenylcarbamoylsulfanyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(phenylcarbamoylsulfanyl)propane-1-sulfonic acid
PubChem CID58663829
Molecular FormulaC10H13NO4S2
Molecular Weight275.35 g/mol
Exact Mass275.03
IUPAC Name3-(phenylcarbamoylsulfanyl)propane-1-sulfonic acid
SMILESO=C(Nc1ccccc1)SCCCS(=O)(=O)O
InChIInChI=1S/C10H13NO4S2/c12-10(11-9-5-2-1-3-6-9)16-7-4-8-17(13,14)15/h1-3,5-6H,4,7-8H2,(H,11,12)(H,13,14,15)
InChIKeyLLOFANMGSPRMCE-UHFFFAOYSA-N
XLogP2.23
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-heptyl N-phenylcarbamothioate
CID 118643411
3-(phenylcarbamoylamino)propane-1-sulfonic acid
CID 88585167
2-(phenylcarbamoylsulfanyl)ethyl N-phenylcarbamate
CID 58663822
3-[(E)-N'-(diethylcarbamothioylsulfanylmethyl)-N-phenylcarbamimidoyl]sulfanylpropane-1-sulfonic acid
CID 165342556
S-benzyl N-phenylcarbamothioate
CID 11459176
3-(benzylcarbamothioylsulfanyl)propane-1-sulfonic acid
CID 132540017
3-[anilino(3-sulfopropyl)amino]propane-1-sulfonic acid
CID 88650099
S-[2-(hexadecanoylamino)ethyl] N-phenylcarbamothioate
CID 58663793
decane-1-sulfonic acid;1,2-diphenylhydrazine
CID 161360393
(11-sulfosulfanylundecanoylamino)benzene
CID 134881745
6-(benzenesulfonyl)hexane-1-sulfonic acid
CID 123592456
S-(phenylcarbamoyl) ethanethioate
CID 130006234

Frequently Asked Questions

What is the IUPAC name of 3-(phenylcarbamoylsulfanyl)propane-1-sulfonic acid?
The IUPAC name of 3-(phenylcarbamoylsulfanyl)propane-1-sulfonic acid (CID 58663829) is 3-(phenylcarbamoylsulfanyl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(phenylcarbamoylsulfanyl)propane-1-sulfonic acid?
The canonical SMILES for 3-(phenylcarbamoylsulfanyl)propane-1-sulfonic acid is O=C(Nc1ccccc1)SCCCS(=O)(=O)O.
What is the InChIKey of 3-(phenylcarbamoylsulfanyl)propane-1-sulfonic acid?
The InChIKey is LLOFANMGSPRMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S2/c12-10(11-9-5-2-1-3-6-9)16-7-4-8-17(13,14)15/h1-3,5-6H,4,7-8H2,(H,11,12)(H,13,14,15).
What are the key properties of 3-(phenylcarbamoylsulfanyl)propane-1-sulfonic acid?
3-(phenylcarbamoylsulfanyl)propane-1-sulfonic acid has a molecular weight of 275.35 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenylcarbamoylsulfanyl)propane-1-sulfonic acid is sourced from PubChem (CID 58663829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).