2-(sulfanylmethyl)butan-1-ol

C5H12OS — CID 6430891

IUPAC2-(sulfanylmethyl)butan-1-ol
SMILESCCC(CO)CS
InChIInChI=1S/C5H12OS/c1-2-5(3-6)4-7/h5-7H,2-4H2,1H3
InChIKeyWPGXWRDNSGSYBE-UHFFFAOYSA-N
MW120.22 g/mol
LogP0.93
Rot. Bonds3

About 2-(sulfanylmethyl)butan-1-ol

2-(sulfanylmethyl)butan-1-ol (PubChem CID 6430891) has the molecular formula C5H12OS and a molecular weight of 120.22 g/mol. Its IUPAC name is 2-(sulfanylmethyl)butan-1-ol.

Molecular Properties

Compound Name2-(sulfanylmethyl)butan-1-ol
PubChem CID6430891
Molecular FormulaC5H12OS
Molecular Weight120.22 g/mol
Exact Mass120.06
IUPAC Name2-(sulfanylmethyl)butan-1-ol
SMILESCCC(CO)CS
InChIInChI=1S/C5H12OS/c1-2-5(3-6)4-7/h5-7H,2-4H2,1H3
InChIKeyWPGXWRDNSGSYBE-UHFFFAOYSA-N
XLogP0.93
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.22
LogP ≤ 50.93
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 2-(sulfanylmethyl)butan-1-ol?
The IUPAC name of 2-(sulfanylmethyl)butan-1-ol (CID 6430891) is 2-(sulfanylmethyl)butan-1-ol.
What is the SMILES notation for 2-(sulfanylmethyl)butan-1-ol?
The canonical SMILES for 2-(sulfanylmethyl)butan-1-ol is CCC(CO)CS.
What is the InChIKey of 2-(sulfanylmethyl)butan-1-ol?
The InChIKey is WPGXWRDNSGSYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12OS/c1-2-5(3-6)4-7/h5-7H,2-4H2,1H3.
What are the key properties of 2-(sulfanylmethyl)butan-1-ol?
2-(sulfanylmethyl)butan-1-ol has a molecular weight of 120.22 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(sulfanylmethyl)butan-1-ol is sourced from PubChem (CID 6430891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).