2-ethylpentane-1-thiol

C7H16S — CID 20662294

IUPAC2-ethylpentane-1-thiol
SMILESCCCC(CC)CS
InChIInChI=1S/C7H16S/c1-3-5-7(4-2)6-8/h7-8H,3-6H2,1-2H3
InChIKeyWDBBTTBOKWKMQM-UHFFFAOYSA-N
MW132.27 g/mol
LogP2.74
Rot. Bonds4

About 2-ethylpentane-1-thiol

2-ethylpentane-1-thiol (PubChem CID 20662294) has the molecular formula C7H16S and a molecular weight of 132.27 g/mol. Its IUPAC name is 2-ethylpentane-1-thiol.

Molecular Properties

Compound Name2-ethylpentane-1-thiol
PubChem CID20662294
Molecular FormulaC7H16S
Molecular Weight132.27 g/mol
Exact Mass132.10
IUPAC Name2-ethylpentane-1-thiol
SMILESCCCC(CC)CS
InChIInChI=1S/C7H16S/c1-3-5-7(4-2)6-8/h7-8H,3-6H2,1-2H3
InChIKeyWDBBTTBOKWKMQM-UHFFFAOYSA-N
XLogP2.74
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.27
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-ethylpentane-1-thiol?
The IUPAC name of 2-ethylpentane-1-thiol (CID 20662294) is 2-ethylpentane-1-thiol.
What is the SMILES notation for 2-ethylpentane-1-thiol?
The canonical SMILES for 2-ethylpentane-1-thiol is CCCC(CC)CS.
What is the InChIKey of 2-ethylpentane-1-thiol?
The InChIKey is WDBBTTBOKWKMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16S/c1-3-5-7(4-2)6-8/h7-8H,3-6H2,1-2H3.
What are the key properties of 2-ethylpentane-1-thiol?
2-ethylpentane-1-thiol has a molecular weight of 132.27 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylpentane-1-thiol is sourced from PubChem (CID 20662294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).