3-sulfanylbutan-1-ol

C4H10OS — CID 6430893

IUPAC3-sulfanylbutan-1-ol
SMILESCC(S)CCO
InChIInChI=1S/C4H10OS/c1-4(6)2-3-5/h4-6H,2-3H2,1H3
InChIKeyPHRRYVOQWOVNLF-UHFFFAOYSA-N
MW106.19 g/mol
LogP0.69
Rot. Bonds2

About 3-sulfanylbutan-1-ol

3-sulfanylbutan-1-ol (PubChem CID 6430893) has the molecular formula C4H10OS and a molecular weight of 106.19 g/mol. Its IUPAC name is 3-sulfanylbutan-1-ol.

Molecular Properties

Compound Name3-sulfanylbutan-1-ol
PubChem CID6430893
Molecular FormulaC4H10OS
Molecular Weight106.19 g/mol
Exact Mass106.05
IUPAC Name3-sulfanylbutan-1-ol
SMILESCC(S)CCO
InChIInChI=1S/C4H10OS/c1-4(6)2-3-5/h4-6H,2-3H2,1H3
InChIKeyPHRRYVOQWOVNLF-UHFFFAOYSA-N
XLogP0.69
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.19
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-sulfanylbutan-1-ol?
The IUPAC name of 3-sulfanylbutan-1-ol (CID 6430893) is 3-sulfanylbutan-1-ol.
What is the SMILES notation for 3-sulfanylbutan-1-ol?
The canonical SMILES for 3-sulfanylbutan-1-ol is CC(S)CCO.
What is the InChIKey of 3-sulfanylbutan-1-ol?
The InChIKey is PHRRYVOQWOVNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10OS/c1-4(6)2-3-5/h4-6H,2-3H2,1H3.
What are the key properties of 3-sulfanylbutan-1-ol?
3-sulfanylbutan-1-ol has a molecular weight of 106.19 g/mol, XLogP of 0.69, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanylbutan-1-ol is sourced from PubChem (CID 6430893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).