2-methylidene-3-methylsulfanyl-1-phenylbut-3-en-1-ol

C12H14OS — CID 14709882

IUPAC2-methylidene-3-methylsulfanyl-1-phenylbut-3-en-1-ol
SMILESC=C(SC)C(=C)C(O)c1ccccc1
InChIInChI=1S/C12H14OS/c1-9(10(2)14-3)12(13)11-7-5-4-6-8-11/h4-8,12-13H,1-2H2,3H3
InChIKeyBLPFJMNJOJPLSL-UHFFFAOYSA-N
MW206.31 g/mol
LogP3.15
Rot. Bonds4

About 2-methylidene-3-methylsulfanyl-1-phenylbut-3-en-1-ol

2-methylidene-3-methylsulfanyl-1-phenylbut-3-en-1-ol (PubChem CID 14709882) has the molecular formula C12H14OS and a molecular weight of 206.31 g/mol. Its IUPAC name is 2-methylidene-3-methylsulfanyl-1-phenylbut-3-en-1-ol.

Molecular Properties

Compound Name2-methylidene-3-methylsulfanyl-1-phenylbut-3-en-1-ol
PubChem CID14709882
Molecular FormulaC12H14OS
Molecular Weight206.31 g/mol
Exact Mass206.08
IUPAC Name2-methylidene-3-methylsulfanyl-1-phenylbut-3-en-1-ol
SMILESC=C(SC)C(=C)C(O)c1ccccc1
InChIInChI=1S/C12H14OS/c1-9(10(2)14-3)12(13)11-7-5-4-6-8-11/h4-8,12-13H,1-2H2,3H3
InChIKeyBLPFJMNJOJPLSL-UHFFFAOYSA-N
XLogP3.15
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 53.15
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 2-methylidene-3-methylsulfanyl-1-phenylbut-3-en-1-ol?
The IUPAC name of 2-methylidene-3-methylsulfanyl-1-phenylbut-3-en-1-ol (CID 14709882) is 2-methylidene-3-methylsulfanyl-1-phenylbut-3-en-1-ol.
What is the SMILES notation for 2-methylidene-3-methylsulfanyl-1-phenylbut-3-en-1-ol?
The canonical SMILES for 2-methylidene-3-methylsulfanyl-1-phenylbut-3-en-1-ol is C=C(SC)C(=C)C(O)c1ccccc1.
What is the InChIKey of 2-methylidene-3-methylsulfanyl-1-phenylbut-3-en-1-ol?
The InChIKey is BLPFJMNJOJPLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14OS/c1-9(10(2)14-3)12(13)11-7-5-4-6-8-11/h4-8,12-13H,1-2H2,3H3.
What are the key properties of 2-methylidene-3-methylsulfanyl-1-phenylbut-3-en-1-ol?
2-methylidene-3-methylsulfanyl-1-phenylbut-3-en-1-ol has a molecular weight of 206.31 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-3-methylsulfanyl-1-phenylbut-3-en-1-ol is sourced from PubChem (CID 14709882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).