(1E)-3-methyl-1-phenyl-2-(sulfanylmethyl)buta-1,3-dien-1-ol

C12H14OS — CID 177018795

IUPAC(1E)-3-methyl-1-phenyl-2-(sulfanylmethyl)buta-1,3-dien-1-ol
SMILESC=C(C)/C(CS)=C(\O)c1ccccc1
InChIInChI=1S/C12H14OS/c1-9(2)11(8-14)12(13)10-6-4-3-5-7-10/h3-7,13-14H,1,8H2,2H3/b12-11-
InChIKeyCJVSEAIWBGRLGT-QXMHVHEDSA-N
MW206.31 g/mol
LogP3.46
Rot. Bonds3

About (1E)-3-methyl-1-phenyl-2-(sulfanylmethyl)buta-1,3-dien-1-ol

(1E)-3-methyl-1-phenyl-2-(sulfanylmethyl)buta-1,3-dien-1-ol (PubChem CID 177018795) has the molecular formula C12H14OS and a molecular weight of 206.31 g/mol. Its IUPAC name is (1E)-3-methyl-1-phenyl-2-(sulfanylmethyl)buta-1,3-dien-1-ol.

Molecular Properties

Compound Name(1E)-3-methyl-1-phenyl-2-(sulfanylmethyl)buta-1,3-dien-1-ol
PubChem CID177018795
Molecular FormulaC12H14OS
Molecular Weight206.31 g/mol
Exact Mass206.08
IUPAC Name(1E)-3-methyl-1-phenyl-2-(sulfanylmethyl)buta-1,3-dien-1-ol
SMILESC=C(C)/C(CS)=C(\O)c1ccccc1
InChIInChI=1S/C12H14OS/c1-9(2)11(8-14)12(13)10-6-4-3-5-7-10/h3-7,13-14H,1,8H2,2H3/b12-11-
InChIKeyCJVSEAIWBGRLGT-QXMHVHEDSA-N
XLogP3.46
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(Z)-1,2-diphenylethene-1,2-diol
CID 11012436
prop-1-en-2-ylbenzene;silane
CID 174724970
ethane;tris(prop-1-en-2-ylbenzene)
CID 161299444
methane;propane;prop-1-en-2-ylbenzene
CID 145329923
ethane;methoxymethane;prop-1-en-2-ylbenzene
CID 160714954
(Z)-2-methyl-1-phenylprop-1-ene-1,3-diol
CID 131346173
ethane-1,2-diol;prop-1-en-2-ylbenzene
CID 68647860
dimethyl-bis(1-phenylethenyl)germane
CID 13022105
dilithium;hydride;tetrakis(prop-1-en-2-ylbenzene)
CID 173210084
2-fluoro-1-phenylprop-1-en-1-ol
CID 164853949
[(3Z)-4-methoxy-2-methylpenta-1,3-dien-3-yl]benzene
CID 144607664
benzoyl benzoate;2-methylprop-2-enoic acid
CID 87155251

Frequently Asked Questions

What is the IUPAC name of (1E)-3-methyl-1-phenyl-2-(sulfanylmethyl)buta-1,3-dien-1-ol?
The IUPAC name of (1E)-3-methyl-1-phenyl-2-(sulfanylmethyl)buta-1,3-dien-1-ol (CID 177018795) is (1E)-3-methyl-1-phenyl-2-(sulfanylmethyl)buta-1,3-dien-1-ol.
What is the SMILES notation for (1E)-3-methyl-1-phenyl-2-(sulfanylmethyl)buta-1,3-dien-1-ol?
The canonical SMILES for (1E)-3-methyl-1-phenyl-2-(sulfanylmethyl)buta-1,3-dien-1-ol is C=C(C)/C(CS)=C(\O)c1ccccc1.
What is the InChIKey of (1E)-3-methyl-1-phenyl-2-(sulfanylmethyl)buta-1,3-dien-1-ol?
The InChIKey is CJVSEAIWBGRLGT-QXMHVHEDSA-N. The full InChI is InChI=1S/C12H14OS/c1-9(2)11(8-14)12(13)10-6-4-3-5-7-10/h3-7,13-14H,1,8H2,2H3/b12-11-.
What are the key properties of (1E)-3-methyl-1-phenyl-2-(sulfanylmethyl)buta-1,3-dien-1-ol?
(1E)-3-methyl-1-phenyl-2-(sulfanylmethyl)buta-1,3-dien-1-ol has a molecular weight of 206.31 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-3-methyl-1-phenyl-2-(sulfanylmethyl)buta-1,3-dien-1-ol is sourced from PubChem (CID 177018795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).