2-ethylbut-3-ene-1-thiol

C6H12S — CID 57080904

IUPAC2-ethylbut-3-ene-1-thiol
SMILESC=CC(CC)CS
InChIInChI=1S/C6H12S/c1-3-6(4-2)5-7/h3,6-7H,1,4-5H2,2H3
InChIKeyRIJBDSZCOABRAM-UHFFFAOYSA-N
MW116.23 g/mol
LogP2.13
Rot. Bonds3

About 2-ethylbut-3-ene-1-thiol

2-ethylbut-3-ene-1-thiol (PubChem CID 57080904) has the molecular formula C6H12S and a molecular weight of 116.23 g/mol. Its IUPAC name is 2-ethylbut-3-ene-1-thiol.

Molecular Properties

Compound Name2-ethylbut-3-ene-1-thiol
PubChem CID57080904
Molecular FormulaC6H12S
Molecular Weight116.23 g/mol
Exact Mass116.07
IUPAC Name2-ethylbut-3-ene-1-thiol
SMILESC=CC(CC)CS
InChIInChI=1S/C6H12S/c1-3-6(4-2)5-7/h3,6-7H,1,4-5H2,2H3
InChIKeyRIJBDSZCOABRAM-UHFFFAOYSA-N
XLogP2.13
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.23
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethylbut-3-ene-1-thiol?
The IUPAC name of 2-ethylbut-3-ene-1-thiol (CID 57080904) is 2-ethylbut-3-ene-1-thiol.
What is the SMILES notation for 2-ethylbut-3-ene-1-thiol?
The canonical SMILES for 2-ethylbut-3-ene-1-thiol is C=CC(CC)CS.
What is the InChIKey of 2-ethylbut-3-ene-1-thiol?
The InChIKey is RIJBDSZCOABRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12S/c1-3-6(4-2)5-7/h3,6-7H,1,4-5H2,2H3.
What are the key properties of 2-ethylbut-3-ene-1-thiol?
2-ethylbut-3-ene-1-thiol has a molecular weight of 116.23 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbut-3-ene-1-thiol is sourced from PubChem (CID 57080904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).