2,3-bis(sulfanyl)propan-1-ol;propane-1-sulfonic acid

C6H16O4S3 — CID 90164998

IUPAC2,3-bis(sulfanyl)propan-1-ol;propane-1-sulfonic acid
SMILESCCCS(=O)(=O)O.OCC(S)CS
InChIInChI=1S/C3H8O3S.C3H8OS2/c1-2-3-7(4,5)6;4-1-3(6)2-5/h2-3H2,1H3,(H,4,5,6);3-6H,1-2H2
InChIKeyZTFCLGNXJKCCIB-UHFFFAOYSA-N
MW248.39 g/mol
LogP0.49
Rot. Bonds4

About 2,3-bis(sulfanyl)propan-1-ol;propane-1-sulfonic acid

2,3-bis(sulfanyl)propan-1-ol;propane-1-sulfonic acid (PubChem CID 90164998) has the molecular formula C6H16O4S3 and a molecular weight of 248.39 g/mol. Its IUPAC name is 2,3-bis(sulfanyl)propan-1-ol;propane-1-sulfonic acid.

Molecular Properties

Compound Name2,3-bis(sulfanyl)propan-1-ol;propane-1-sulfonic acid
PubChem CID90164998
Molecular FormulaC6H16O4S3
Molecular Weight248.39 g/mol
Exact Mass248.02
IUPAC Name2,3-bis(sulfanyl)propan-1-ol;propane-1-sulfonic acid
SMILESCCCS(=O)(=O)O.OCC(S)CS
InChIInChI=1S/C3H8O3S.C3H8OS2/c1-2-3-7(4,5)6;4-1-3(6)2-5/h2-3H2,1H3,(H,4,5,6);3-6H,1-2H2
InChIKeyZTFCLGNXJKCCIB-UHFFFAOYSA-N
XLogP0.49
TPSA74.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

CID 121393600
CID 121393600
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hydrazine;propane-1-sulfonic acid
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CID 160705274
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CID 159426890
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CID 161099007
2-amino-2-(hydroxymethyl)propane-1,3-diol;propane-1-sulfonic acid
CID 20545768
(2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol;2,3-bis(sulfanyl)propan-1-ol;propane-1,1-dithiol
CID 160633618
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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(sulfanyl)propan-1-ol;propane-1-sulfonic acid?
The IUPAC name of 2,3-bis(sulfanyl)propan-1-ol;propane-1-sulfonic acid (CID 90164998) is 2,3-bis(sulfanyl)propan-1-ol;propane-1-sulfonic acid.
What is the SMILES notation for 2,3-bis(sulfanyl)propan-1-ol;propane-1-sulfonic acid?
The canonical SMILES for 2,3-bis(sulfanyl)propan-1-ol;propane-1-sulfonic acid is CCCS(=O)(=O)O.OCC(S)CS.
What is the InChIKey of 2,3-bis(sulfanyl)propan-1-ol;propane-1-sulfonic acid?
The InChIKey is ZTFCLGNXJKCCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O3S.C3H8OS2/c1-2-3-7(4,5)6;4-1-3(6)2-5/h2-3H2,1H3,(H,4,5,6);3-6H,1-2H2.
What are the key properties of 2,3-bis(sulfanyl)propan-1-ol;propane-1-sulfonic acid?
2,3-bis(sulfanyl)propan-1-ol;propane-1-sulfonic acid has a molecular weight of 248.39 g/mol, XLogP of 0.49, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(sulfanyl)propan-1-ol;propane-1-sulfonic acid is sourced from PubChem (CID 90164998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).