2,3-dimethyl-1,4-bis(sulfanyl)butane-2,3-diol

C6H14O2S2 — CID 58892166

IUPAC2,3-dimethyl-1,4-bis(sulfanyl)butane-2,3-diol
SMILESCC(O)(CS)C(C)(O)CS
InChIInChI=1S/C6H14O2S2/c1-5(7,3-9)6(2,8)4-10/h7-10H,3-4H2,1-2H3
InChIKeyBBZDOAWQLBNQQZ-UHFFFAOYSA-N
MW182.31 g/mol
LogP0.35
Rot. Bonds3

About 2,3-dimethyl-1,4-bis(sulfanyl)butane-2,3-diol

2,3-dimethyl-1,4-bis(sulfanyl)butane-2,3-diol (PubChem CID 58892166) has the molecular formula C6H14O2S2 and a molecular weight of 182.31 g/mol. Its IUPAC name is 2,3-dimethyl-1,4-bis(sulfanyl)butane-2,3-diol.

Molecular Properties

Compound Name2,3-dimethyl-1,4-bis(sulfanyl)butane-2,3-diol
PubChem CID58892166
Molecular FormulaC6H14O2S2
Molecular Weight182.31 g/mol
Exact Mass182.04
IUPAC Name2,3-dimethyl-1,4-bis(sulfanyl)butane-2,3-diol
SMILESCC(O)(CS)C(C)(O)CS
InChIInChI=1S/C6H14O2S2/c1-5(7,3-9)6(2,8)4-10/h7-10H,3-4H2,1-2H3
InChIKeyBBZDOAWQLBNQQZ-UHFFFAOYSA-N
XLogP0.35
TPSA40.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 50.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,2-bis(sulfanyl)ethane-1,1-diol
CID 150334955
1,4-bis(sulfanyl)butane-2,2,3,3-tetrol
CID 141179174
3-methyl-4-sulfanylbutane-1,3-diol
CID 87233206
3-(sulfanylmethyl)pentan-3-ol
CID 54311594
CID 88634394
CID 88634394
(2S,3S)-2,3-dimethylbutane-1,2,3,4-tetrol
CID 130718714
2,3-dimethylbutane-1,2,3,4-tetrol
CID 130147728
(3R)-2,3-dimethylpentane-2,3-diol
CID 118219388
2,2,4,4-tetramethyl-5-sulfanylpentan-1-ol
CID 88863365
butane;propane-2,2-diol
CID 142587058
1-amino-1-sulfanylethanol
CID 87381402
dichloromethane;2-methylpropan-2-ol
CID 18914702

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1,4-bis(sulfanyl)butane-2,3-diol?
The IUPAC name of 2,3-dimethyl-1,4-bis(sulfanyl)butane-2,3-diol (CID 58892166) is 2,3-dimethyl-1,4-bis(sulfanyl)butane-2,3-diol.
What is the SMILES notation for 2,3-dimethyl-1,4-bis(sulfanyl)butane-2,3-diol?
The canonical SMILES for 2,3-dimethyl-1,4-bis(sulfanyl)butane-2,3-diol is CC(O)(CS)C(C)(O)CS.
What is the InChIKey of 2,3-dimethyl-1,4-bis(sulfanyl)butane-2,3-diol?
The InChIKey is BBZDOAWQLBNQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2S2/c1-5(7,3-9)6(2,8)4-10/h7-10H,3-4H2,1-2H3.
What are the key properties of 2,3-dimethyl-1,4-bis(sulfanyl)butane-2,3-diol?
2,3-dimethyl-1,4-bis(sulfanyl)butane-2,3-diol has a molecular weight of 182.31 g/mol, XLogP of 0.35, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1,4-bis(sulfanyl)butane-2,3-diol is sourced from PubChem (CID 58892166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).