1-(disulfanyl)butan-2-ol

C4H10OS2 — CID 138559697

IUPAC1-(disulfanyl)butan-2-ol
SMILESCCC(O)CSS
InChIInChI=1S/C4H10OS2/c1-2-4(5)3-7-6/h4-6H,2-3H2,1H3
InChIKeyJFENKTZQUDUNMU-UHFFFAOYSA-N
MW138.26 g/mol
LogP1.34
Rot. Bonds3

About 1-(disulfanyl)butan-2-ol

1-(disulfanyl)butan-2-ol (PubChem CID 138559697) has the molecular formula C4H10OS2 and a molecular weight of 138.26 g/mol. Its IUPAC name is 1-(disulfanyl)butan-2-ol.

Molecular Properties

Compound Name1-(disulfanyl)butan-2-ol
PubChem CID138559697
Molecular FormulaC4H10OS2
Molecular Weight138.26 g/mol
Exact Mass138.02
IUPAC Name1-(disulfanyl)butan-2-ol
SMILESCCC(O)CSS
InChIInChI=1S/C4H10OS2/c1-2-4(5)3-7-6/h4-6H,2-3H2,1H3
InChIKeyJFENKTZQUDUNMU-UHFFFAOYSA-N
XLogP1.34
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.26
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxysulfanylbutan-2-ol
CID 175390847
1-[(3-chloro-2-hydroxypropyl)disulfanyl]butan-2-ol
CID 145418388
pentan-3-ol
CID 11428
pentan-3-ol;dihydrochloride
CID 141116397
(2S)-1-(2-hydroxyethylsulfanyl)butan-2-ol
CID 130572118
1-(2,4-dihydroxyhexylsulfanyl)hexane-2,4-diol
CID 139888298
1-(2-aminoethylsulfanyl)butan-2-ol
CID 60884792
6-(disulfanyl)hexane-1,5-diol
CID 138559700
1-fluorobutan-2-ol
CID 13278453
(3R,5R)-heptane-3,5-diol
CID 12641368
1-(1-aminopropan-2-ylsulfanyl)butan-2-ol
CID 66218600
pentane-1,1,1,3-tetrol
CID 176711420

Frequently Asked Questions

What is the IUPAC name of 1-(disulfanyl)butan-2-ol?
The IUPAC name of 1-(disulfanyl)butan-2-ol (CID 138559697) is 1-(disulfanyl)butan-2-ol.
What is the SMILES notation for 1-(disulfanyl)butan-2-ol?
The canonical SMILES for 1-(disulfanyl)butan-2-ol is CCC(O)CSS.
What is the InChIKey of 1-(disulfanyl)butan-2-ol?
The InChIKey is JFENKTZQUDUNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10OS2/c1-2-4(5)3-7-6/h4-6H,2-3H2,1H3.
What are the key properties of 1-(disulfanyl)butan-2-ol?
1-(disulfanyl)butan-2-ol has a molecular weight of 138.26 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(disulfanyl)butan-2-ol is sourced from PubChem (CID 138559697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).