(E)-2-ethyl-1-sulfanylbut-2-en-1-ol

C6H12OS — CID 88893178

IUPAC(E)-2-ethyl-1-sulfanylbut-2-en-1-ol
SMILESC/C=C(\CC)C(O)S
InChIInChI=1S/C6H12OS/c1-3-5(4-2)6(7)8/h3,6-8H,4H2,1-2H3/b5-3+
InChIKeyMRNPDUDGLKECQI-HWKANZROSA-N
MW132.23 g/mol
LogP1.59
Rot. Bonds2

About (E)-2-ethyl-1-sulfanylbut-2-en-1-ol

(E)-2-ethyl-1-sulfanylbut-2-en-1-ol (PubChem CID 88893178) has the molecular formula C6H12OS and a molecular weight of 132.23 g/mol. Its IUPAC name is (E)-2-ethyl-1-sulfanylbut-2-en-1-ol.

Molecular Properties

Compound Name(E)-2-ethyl-1-sulfanylbut-2-en-1-ol
PubChem CID88893178
Molecular FormulaC6H12OS
Molecular Weight132.23 g/mol
Exact Mass132.06
IUPAC Name(E)-2-ethyl-1-sulfanylbut-2-en-1-ol
SMILESC/C=C(\CC)C(O)S
InChIInChI=1S/C6H12OS/c1-3-5(4-2)6(7)8/h3,6-8H,4H2,1-2H3/b5-3+
InChIKeyMRNPDUDGLKECQI-HWKANZROSA-N
XLogP1.59
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.23
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 (E)-2-ethyl-1-sulfanylbut-2-en-1-ol?
The IUPAC name of (E)-2-ethyl-1-sulfanylbut-2-en-1-ol (CID 88893178) is (E)-2-ethyl-1-sulfanylbut-2-en-1-ol.
What is the SMILES notation for (E)-2-ethyl-1-sulfanylbut-2-en-1-ol?
The canonical SMILES for (E)-2-ethyl-1-sulfanylbut-2-en-1-ol is C/C=C(\CC)C(O)S.
What is the InChIKey of (E)-2-ethyl-1-sulfanylbut-2-en-1-ol?
The InChIKey is MRNPDUDGLKECQI-HWKANZROSA-N. The full InChI is InChI=1S/C6H12OS/c1-3-5(4-2)6(7)8/h3,6-8H,4H2,1-2H3/b5-3+.
What are the key properties of (E)-2-ethyl-1-sulfanylbut-2-en-1-ol?
(E)-2-ethyl-1-sulfanylbut-2-en-1-ol has a molecular weight of 132.23 g/mol, XLogP of 1.59, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-ethyl-1-sulfanylbut-2-en-1-ol is sourced from PubChem (CID 88893178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).