2-[(E)-2-methylbut-2-enyl]sulfanylethanol

C7H14OS — CID 6365820

IUPAC2-[(E)-2-methylbut-2-enyl]sulfanylethanol
SMILESC/C=C(\C)CSCCO
InChIInChI=1S/C7H14OS/c1-3-7(2)6-9-5-4-8/h3,8H,4-6H2,1-2H3/b7-3+
InChIKeyMNHIQPXQJJSRRG-XVNBXDOJSA-N
MW146.25 g/mol
LogP1.68
Rot. Bonds4

About 2-[(E)-2-methylbut-2-enyl]sulfanylethanol

2-[(E)-2-methylbut-2-enyl]sulfanylethanol (PubChem CID 6365820) has the molecular formula C7H14OS and a molecular weight of 146.25 g/mol. Its IUPAC name is 2-[(E)-2-methylbut-2-enyl]sulfanylethanol.

Molecular Properties

Compound Name2-[(E)-2-methylbut-2-enyl]sulfanylethanol
PubChem CID6365820
Molecular FormulaC7H14OS
Molecular Weight146.25 g/mol
Exact Mass146.08
IUPAC Name2-[(E)-2-methylbut-2-enyl]sulfanylethanol
SMILESC/C=C(\C)CSCCO
InChIInChI=1S/C7H14OS/c1-3-7(2)6-9-5-4-8/h3,8H,4-6H2,1-2H3/b7-3+
InChIKeyMNHIQPXQJJSRRG-XVNBXDOJSA-N
XLogP1.68
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.25
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-methylbut-2-enyl]sulfanylethanol?
The IUPAC name of 2-[(E)-2-methylbut-2-enyl]sulfanylethanol (CID 6365820) is 2-[(E)-2-methylbut-2-enyl]sulfanylethanol.
What is the SMILES notation for 2-[(E)-2-methylbut-2-enyl]sulfanylethanol?
The canonical SMILES for 2-[(E)-2-methylbut-2-enyl]sulfanylethanol is C/C=C(\C)CSCCO.
What is the InChIKey of 2-[(E)-2-methylbut-2-enyl]sulfanylethanol?
The InChIKey is MNHIQPXQJJSRRG-XVNBXDOJSA-N. The full InChI is InChI=1S/C7H14OS/c1-3-7(2)6-9-5-4-8/h3,8H,4-6H2,1-2H3/b7-3+.
What are the key properties of 2-[(E)-2-methylbut-2-enyl]sulfanylethanol?
2-[(E)-2-methylbut-2-enyl]sulfanylethanol has a molecular weight of 146.25 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-methylbut-2-enyl]sulfanylethanol is sourced from PubChem (CID 6365820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).