1-methylsulfanylbutane

C5H12S — CID 12339

IUPAC1-methylsulfanylbutane
SMILESCCCCSC
InChIInChI=1S/C5H12S/c1-3-4-5-6-2/h3-5H2,1-2H3
InChIKeyWCXXISMIJBRDQK-UHFFFAOYSA-N
MW104.22 g/mol
LogP2.15
Rot. Bonds3

About 1-methylsulfanylbutane

1-methylsulfanylbutane (PubChem CID 12339) has the molecular formula C5H12S and a molecular weight of 104.22 g/mol. Its IUPAC name is 1-methylsulfanylbutane.

Molecular Properties

Compound Name1-methylsulfanylbutane
PubChem CID12339
Molecular FormulaC5H12S
Molecular Weight104.22 g/mol
Exact Mass104.07
IUPAC Name1-methylsulfanylbutane
SMILESCCCCSC
InChIInChI=1S/C5H12S/c1-3-4-5-6-2/h3-5H2,1-2H3
InChIKeyWCXXISMIJBRDQK-UHFFFAOYSA-N
XLogP2.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.22
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-methylsulfanylbutane?
The IUPAC name of 1-methylsulfanylbutane (CID 12339) is 1-methylsulfanylbutane.
What is the SMILES notation for 1-methylsulfanylbutane?
The canonical SMILES for 1-methylsulfanylbutane is CCCCSC.
What is the InChIKey of 1-methylsulfanylbutane?
The InChIKey is WCXXISMIJBRDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12S/c1-3-4-5-6-2/h3-5H2,1-2H3.
What are the key properties of 1-methylsulfanylbutane?
1-methylsulfanylbutane has a molecular weight of 104.22 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanylbutane is sourced from PubChem (CID 12339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).