4-methylsulfanylbutan-1-ol

C5H12OS — CID 519793

IUPAC4-methylsulfanylbutan-1-ol
SMILESCSCCCCO
InChIInChI=1S/C5H12OS/c1-7-5-3-2-4-6/h6H,2-5H2,1H3
InChIKeyJNTVUHZXIJFHAU-UHFFFAOYSA-N
MW120.22 g/mol
LogP1.12
Rot. Bonds4

About 4-methylsulfanylbutan-1-ol

4-methylsulfanylbutan-1-ol (PubChem CID 519793) has the molecular formula C5H12OS and a molecular weight of 120.22 g/mol. Its IUPAC name is 4-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name4-methylsulfanylbutan-1-ol
PubChem CID519793
Molecular FormulaC5H12OS
Molecular Weight120.22 g/mol
Exact Mass120.06
IUPAC Name4-methylsulfanylbutan-1-ol
SMILESCSCCCCO
InChIInChI=1S/C5H12OS/c1-7-5-3-2-4-6/h6H,2-5H2,1H3
InChIKeyJNTVUHZXIJFHAU-UHFFFAOYSA-N
XLogP1.12
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.22
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanylbutan-1-ol?
The IUPAC name of 4-methylsulfanylbutan-1-ol (CID 519793) is 4-methylsulfanylbutan-1-ol.
What is the SMILES notation for 4-methylsulfanylbutan-1-ol?
The canonical SMILES for 4-methylsulfanylbutan-1-ol is CSCCCCO.
What is the InChIKey of 4-methylsulfanylbutan-1-ol?
The InChIKey is JNTVUHZXIJFHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12OS/c1-7-5-3-2-4-6/h6H,2-5H2,1H3.
What are the key properties of 4-methylsulfanylbutan-1-ol?
4-methylsulfanylbutan-1-ol has a molecular weight of 120.22 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanylbutan-1-ol is sourced from PubChem (CID 519793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).