1,4-bis(sulfanyl)butane-2,2,3,3-tetrol

C4H10O4S2 — CID 141179174

IUPAC1,4-bis(sulfanyl)butane-2,2,3,3-tetrol
SMILESOC(O)(CS)C(O)(O)CS
InChIInChI=1S/C4H10O4S2/c5-3(6,1-9)4(7,8)2-10/h5-10H,1-2H2
InChIKeyVQTQJAIZEKEZIC-UHFFFAOYSA-N
MW186.25 g/mol
LogP-1.79
Rot. Bonds3

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

1,4-bis(sulfanyl)butane-2,2,3,3-tetrol (PubChem CID 141179174) has the molecular formula C4H10O4S2 and a molecular weight of 186.25 g/mol. Its IUPAC name is 1,4-bis(sulfanyl)butane-2,2,3,3-tetrol.

Molecular Properties

Compound Name1,4-bis(sulfanyl)butane-2,2,3,3-tetrol
PubChem CID141179174
Molecular FormulaC4H10O4S2
Molecular Weight186.25 g/mol
Exact Mass186.00
IUPAC Name1,4-bis(sulfanyl)butane-2,2,3,3-tetrol
SMILESOC(O)(CS)C(O)(O)CS
InChIInChI=1S/C4H10O4S2/c5-3(6,1-9)4(7,8)2-10/h5-10H,1-2H2
InChIKeyVQTQJAIZEKEZIC-UHFFFAOYSA-N
XLogP-1.79
TPSA80.92 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500186.25
LogP ≤ 5-1.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,2-bis(sulfanyl)ethane-1,1-diol
CID 150334955
2,3-dimethyl-1,4-bis(sulfanyl)butane-2,3-diol
CID 58892166
1,1,1,3,3,3-hexafluoro-2-(sulfanylmethyl)propan-2-ol
CID 58864042
3-(sulfanylmethyl)pentan-3-ol
CID 54311594
3-methyl-4-sulfanylbutane-1,3-diol
CID 87233206
CID 136727713
CID 136727713
1,1,2-trichloroethanol
CID 14671512
1,1,2-trichloroethanol
CID 176909401
1,1-bis(sulfanyl)pentane-1,2,2-triol
CID 89422410
2,2,4,4-tetramethyl-5-sulfanylpentan-1-ol
CID 88863365
2,2-diethylbutane-1-thiol
CID 86158265
1-chloro-2-methylpropan-2-ol;vanadium
CID 158704639

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(sulfanyl)butane-2,2,3,3-tetrol?
The IUPAC name of 1,4-bis(sulfanyl)butane-2,2,3,3-tetrol (CID 141179174) is 1,4-bis(sulfanyl)butane-2,2,3,3-tetrol.
What is the SMILES notation for 1,4-bis(sulfanyl)butane-2,2,3,3-tetrol?
The canonical SMILES for 1,4-bis(sulfanyl)butane-2,2,3,3-tetrol is OC(O)(CS)C(O)(O)CS.
What is the InChIKey of 1,4-bis(sulfanyl)butane-2,2,3,3-tetrol?
The InChIKey is VQTQJAIZEKEZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O4S2/c5-3(6,1-9)4(7,8)2-10/h5-10H,1-2H2.
What are the key properties of 1,4-bis(sulfanyl)butane-2,2,3,3-tetrol?
1,4-bis(sulfanyl)butane-2,2,3,3-tetrol has a molecular weight of 186.25 g/mol, XLogP of -1.79, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(sulfanyl)butane-2,2,3,3-tetrol is sourced from PubChem (CID 141179174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).