(E)-2-ethenyl-3-methylsulfanylbut-2-en-1-ol

C7H12OS — CID 144991748

IUPAC(E)-2-ethenyl-3-methylsulfanylbut-2-en-1-ol
SMILESC=C/C(CO)=C(/C)SC
InChIInChI=1S/C7H12OS/c1-4-7(5-8)6(2)9-3/h4,8H,1,5H2,2-3H3/b7-6+
InChIKeyAUBLYJBIRSTKHQ-VOTSOKGWSA-N
MW144.24 g/mol
LogP1.80
Rot. Bonds3

About (E)-2-ethenyl-3-methylsulfanylbut-2-en-1-ol

(E)-2-ethenyl-3-methylsulfanylbut-2-en-1-ol (PubChem CID 144991748) has the molecular formula C7H12OS and a molecular weight of 144.24 g/mol. Its IUPAC name is (E)-2-ethenyl-3-methylsulfanylbut-2-en-1-ol.

Molecular Properties

Compound Name(E)-2-ethenyl-3-methylsulfanylbut-2-en-1-ol
PubChem CID144991748
Molecular FormulaC7H12OS
Molecular Weight144.24 g/mol
Exact Mass144.06
IUPAC Name(E)-2-ethenyl-3-methylsulfanylbut-2-en-1-ol
SMILESC=C/C(CO)=C(/C)SC
InChIInChI=1S/C7H12OS/c1-4-7(5-8)6(2)9-3/h4,8H,1,5H2,2-3H3/b7-6+
InChIKeyAUBLYJBIRSTKHQ-VOTSOKGWSA-N
XLogP1.80
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.24
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-ethenyl-3-methylsulfanylbut-2-en-1-ol?
The IUPAC name of (E)-2-ethenyl-3-methylsulfanylbut-2-en-1-ol (CID 144991748) is (E)-2-ethenyl-3-methylsulfanylbut-2-en-1-ol.
What is the SMILES notation for (E)-2-ethenyl-3-methylsulfanylbut-2-en-1-ol?
The canonical SMILES for (E)-2-ethenyl-3-methylsulfanylbut-2-en-1-ol is C=C/C(CO)=C(/C)SC.
What is the InChIKey of (E)-2-ethenyl-3-methylsulfanylbut-2-en-1-ol?
The InChIKey is AUBLYJBIRSTKHQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C7H12OS/c1-4-7(5-8)6(2)9-3/h4,8H,1,5H2,2-3H3/b7-6+.
What are the key properties of (E)-2-ethenyl-3-methylsulfanylbut-2-en-1-ol?
(E)-2-ethenyl-3-methylsulfanylbut-2-en-1-ol has a molecular weight of 144.24 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-ethenyl-3-methylsulfanylbut-2-en-1-ol is sourced from PubChem (CID 144991748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).