2,2-bis(sulfanylmethyl)butane-1-sulfinate

C6H13O2S3- — CID 175561236

IUPAC2,2-bis(sulfanylmethyl)butane-1-sulfinate
SMILESCCC(CS)(CS)CS(=O)[O-]
InChIInChI=1S/C6H14O2S3/c1-2-6(3-9,4-10)5-11(7)8/h9-10H,2-5H2,1H3,(H,7,8)/p-1
InChIKeyZOCRZXUJASSSLH-UHFFFAOYSA-M
MW213.37 g/mol
LogP1.12
Rot. Bonds5

About 2,2-bis(sulfanylmethyl)butane-1-sulfinate

2,2-bis(sulfanylmethyl)butane-1-sulfinate (PubChem CID 175561236) has the molecular formula C6H13O2S3- and a molecular weight of 213.37 g/mol. Its IUPAC name is 2,2-bis(sulfanylmethyl)butane-1-sulfinate.

Molecular Properties

Compound Name2,2-bis(sulfanylmethyl)butane-1-sulfinate
PubChem CID175561236
Molecular FormulaC6H13O2S3-
Molecular Weight213.37 g/mol
Exact Mass213.01
IUPAC Name2,2-bis(sulfanylmethyl)butane-1-sulfinate
SMILESCCC(CS)(CS)CS(=O)[O-]
InChIInChI=1S/C6H14O2S3/c1-2-6(3-9,4-10)5-11(7)8/h9-10H,2-5H2,1H3,(H,7,8)/p-1
InChIKeyZOCRZXUJASSSLH-UHFFFAOYSA-M
XLogP1.12
TPSA40.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.37
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2-bis(sulfanylmethyl)butane-1-sulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-diethylbutane-1-thiol
CID 86158265
CID 87376343
CID 87376343
2-ethoxycarbonyl-2-methylbutane-1-sulfinate
CID 174696519
propane sulfite
CID 21270602
2-ethyl-2-(ethylsulfanylmethyl)butane-1-thiol
CID 14219677
2,2,3,3,3-pentafluoropropane-1-sulfinate
CID 23206815
2-sulfanylethanesulfinate
CID 15646737
3-ethyl-2,2-dimethylpentane-3-sulfinate
CID 57421679
CID 174084849
CID 174084849
cyclobutane;2-methyl-2-(methylamino)propane-1-sulfinate
CID 159805951
2-ethyl-2-(2-methylpropylsulfanylmethyl)butane-1-thiol
CID 14219679
2-methyl-2-[2-methylbutan-2-yl(sulfinato)amino]butane
CID 91586029

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(sulfanylmethyl)butane-1-sulfinate?
The IUPAC name of 2,2-bis(sulfanylmethyl)butane-1-sulfinate (CID 175561236) is 2,2-bis(sulfanylmethyl)butane-1-sulfinate.
What is the SMILES notation for 2,2-bis(sulfanylmethyl)butane-1-sulfinate?
The canonical SMILES for 2,2-bis(sulfanylmethyl)butane-1-sulfinate is CCC(CS)(CS)CS(=O)[O-].
What is the InChIKey of 2,2-bis(sulfanylmethyl)butane-1-sulfinate?
The InChIKey is ZOCRZXUJASSSLH-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H14O2S3/c1-2-6(3-9,4-10)5-11(7)8/h9-10H,2-5H2,1H3,(H,7,8)/p-1.
What are the key properties of 2,2-bis(sulfanylmethyl)butane-1-sulfinate?
2,2-bis(sulfanylmethyl)butane-1-sulfinate has a molecular weight of 213.37 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(sulfanylmethyl)butane-1-sulfinate is sourced from PubChem (CID 175561236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).