butane;bis(1-sulfanylbutan-1-ol)

C12H30O2S2 — CID 88805190

IUPACbutane;bis(1-sulfanylbutan-1-ol)
SMILESCCCC.CCCC(O)S.CCCC(O)S
InChIInChI=1S/2C4H10OS.C4H10/c2*1-2-3-4(5)6;1-3-4-2/h2*4-6H,2-3H2,1H3;3-4H2,1-2H3
InChIKeyHCRPRVRDFXJKFH-UHFFFAOYSA-N
MW270.50 g/mol
LogP3.88
Rot. Bonds5

About butane;bis(1-sulfanylbutan-1-ol)

butane;bis(1-sulfanylbutan-1-ol) (PubChem CID 88805190) has the molecular formula C12H30O2S2 and a molecular weight of 270.50 g/mol. Its IUPAC name is butane;bis(1-sulfanylbutan-1-ol).

Molecular Properties

Compound Namebutane;bis(1-sulfanylbutan-1-ol)
PubChem CID88805190
Molecular FormulaC12H30O2S2
Molecular Weight270.50 g/mol
Exact Mass270.17
IUPAC Namebutane;bis(1-sulfanylbutan-1-ol)
SMILESCCCC.CCCC(O)S.CCCC(O)S
InChIInChI=1S/2C4H10OS.C4H10/c2*1-2-3-4(5)6;1-3-4-2/h2*4-6H,2-3H2,1H3;3-4H2,1-2H3
InChIKeyHCRPRVRDFXJKFH-UHFFFAOYSA-N
XLogP3.88
TPSA40.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.50
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butane;bis(1-sulfanylbutan-1-ol) 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

1-sulfanyloctan-1-ol
CID 21400591
1-sulfanylheptan-1-ol
CID 10441848
butane;butane-1,1-diol
CID 87427051
3-propylsulfanyl-1-sulfanylpropan-1-ol
CID 21487432
2-methyl-1-sulfanylpentan-1-ol
CID 154061587
phosphorous acid;tris(1-sulfanyldecan-1-ol)
CID 173449589
heptane-4-thiol
CID 12627260
octane-4,5-diol;hydrate
CID 141056272
(2R)-pentan-2-ol
CID 7014876
bis(butane-1,1-diol);dihydrochloride
CID 173010024
butane-1,1-diol;hydrate
CID 87459661
1,1,1-tris(sulfanyl)pentan-2-ol
CID 89422336

Frequently Asked Questions

What is the IUPAC name of butane;bis(1-sulfanylbutan-1-ol)?
The IUPAC name of butane;bis(1-sulfanylbutan-1-ol) (CID 88805190) is butane;bis(1-sulfanylbutan-1-ol).
What is the SMILES notation for butane;bis(1-sulfanylbutan-1-ol)?
The canonical SMILES for butane;bis(1-sulfanylbutan-1-ol) is CCCC.CCCC(O)S.CCCC(O)S.
What is the InChIKey of butane;bis(1-sulfanylbutan-1-ol)?
The InChIKey is HCRPRVRDFXJKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H10OS.C4H10/c2*1-2-3-4(5)6;1-3-4-2/h2*4-6H,2-3H2,1H3;3-4H2,1-2H3.
What are the key properties of butane;bis(1-sulfanylbutan-1-ol)?
butane;bis(1-sulfanylbutan-1-ol) has a molecular weight of 270.50 g/mol, XLogP of 3.88, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane;bis(1-sulfanylbutan-1-ol) is sourced from PubChem (CID 88805190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).