2-methylidene-3-(4-methylsulfanylphenyl)but-3-en-1-ol

C12H14OS — CID 88544407

IUPAC2-methylidene-3-(4-methylsulfanylphenyl)but-3-en-1-ol
SMILESC=C(CO)C(=C)c1ccc(SC)cc1
InChIInChI=1S/C12H14OS/c1-9(8-13)10(2)11-4-6-12(14-3)7-5-11/h4-7,13H,1-2,8H2,3H3
InChIKeyXMEHZUOVQWXZTD-UHFFFAOYSA-N
MW206.31 g/mol
LogP2.97
Rot. Bonds4

About 2-methylidene-3-(4-methylsulfanylphenyl)but-3-en-1-ol

2-methylidene-3-(4-methylsulfanylphenyl)but-3-en-1-ol (PubChem CID 88544407) has the molecular formula C12H14OS and a molecular weight of 206.31 g/mol. Its IUPAC name is 2-methylidene-3-(4-methylsulfanylphenyl)but-3-en-1-ol.

Molecular Properties

Compound Name2-methylidene-3-(4-methylsulfanylphenyl)but-3-en-1-ol
PubChem CID88544407
Molecular FormulaC12H14OS
Molecular Weight206.31 g/mol
Exact Mass206.08
IUPAC Name2-methylidene-3-(4-methylsulfanylphenyl)but-3-en-1-ol
SMILESC=C(CO)C(=C)c1ccc(SC)cc1
InChIInChI=1S/C12H14OS/c1-9(8-13)10(2)11-4-6-12(14-3)7-5-11/h4-7,13H,1-2,8H2,3H3
InChIKeyXMEHZUOVQWXZTD-UHFFFAOYSA-N
XLogP2.97
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 ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis(methylsulfanyl)benzene;methanol
CID 143321779
1,3-bis[1-(4-methylsulfanylphenyl)ethenyl]benzene
CID 121386952
(Z)-1-(4-methylsulfanylphenyl)ethene-1,2-diamine
CID 163786268
4-hydroxy-1-(4-methylsulfanylphenyl)butan-1-one
CID 86219757
1-methylsulfanyl-4-(trideuteriomethylsulfanyl)benzene
CID 10797313
1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione
CID 18183648
1-methylsulfanyl-4-prop-2-enylbenzene
CID 2760094
3-(4-methylsulfanylphenyl)-3-oxopropanenitrile
CID 79214701
2-ethyl-1-(4-methylsulfanylphenyl)butan-1-one
CID 82165003
3,3,3-trifluoro-1-(4-methylsulfanylphenyl)propan-1-one
CID 18183658
[(1S,2R)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]azanium
CID 25272386
N,N-diethyl-4-methylsulfanylbenzamide;ethane
CID 145226293

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-3-(4-methylsulfanylphenyl)but-3-en-1-ol?
The IUPAC name of 2-methylidene-3-(4-methylsulfanylphenyl)but-3-en-1-ol (CID 88544407) is 2-methylidene-3-(4-methylsulfanylphenyl)but-3-en-1-ol.
What is the SMILES notation for 2-methylidene-3-(4-methylsulfanylphenyl)but-3-en-1-ol?
The canonical SMILES for 2-methylidene-3-(4-methylsulfanylphenyl)but-3-en-1-ol is C=C(CO)C(=C)c1ccc(SC)cc1.
What is the InChIKey of 2-methylidene-3-(4-methylsulfanylphenyl)but-3-en-1-ol?
The InChIKey is XMEHZUOVQWXZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14OS/c1-9(8-13)10(2)11-4-6-12(14-3)7-5-11/h4-7,13H,1-2,8H2,3H3.
What are the key properties of 2-methylidene-3-(4-methylsulfanylphenyl)but-3-en-1-ol?
2-methylidene-3-(4-methylsulfanylphenyl)but-3-en-1-ol has a molecular weight of 206.31 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-3-(4-methylsulfanylphenyl)but-3-en-1-ol is sourced from PubChem (CID 88544407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).