1-ethylsulfanylbutane

C6H14S — CID 12528

IUPAC1-ethylsulfanylbutane
SMILESCCCCSCC
InChIInChI=1S/C6H14S/c1-3-5-6-7-4-2/h3-6H2,1-2H3
InChIKeyXJIRSLHMKBUGMR-UHFFFAOYSA-N
MW118.25 g/mol
LogP2.54
Rot. Bonds4

About 1-ethylsulfanylbutane

1-ethylsulfanylbutane (PubChem CID 12528) has the molecular formula C6H14S and a molecular weight of 118.25 g/mol. Its IUPAC name is 1-ethylsulfanylbutane.

Molecular Properties

Compound Name1-ethylsulfanylbutane
PubChem CID12528
Molecular FormulaC6H14S
Molecular Weight118.25 g/mol
Exact Mass118.08
IUPAC Name1-ethylsulfanylbutane
SMILESCCCCSCC
InChIInChI=1S/C6H14S/c1-3-5-6-7-4-2/h3-6H2,1-2H3
InChIKeyXJIRSLHMKBUGMR-UHFFFAOYSA-N
XLogP2.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.25
LogP ≤ 52.54
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-ethylsulfanylbutane?
The IUPAC name of 1-ethylsulfanylbutane (CID 12528) is 1-ethylsulfanylbutane.
What is the SMILES notation for 1-ethylsulfanylbutane?
The canonical SMILES for 1-ethylsulfanylbutane is CCCCSCC.
What is the InChIKey of 1-ethylsulfanylbutane?
The InChIKey is XJIRSLHMKBUGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14S/c1-3-5-6-7-4-2/h3-6H2,1-2H3.
What are the key properties of 1-ethylsulfanylbutane?
1-ethylsulfanylbutane has a molecular weight of 118.25 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanylbutane is sourced from PubChem (CID 12528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).