ethene;2-methyl-1-phenyl-3-sulfanylbut-3-en-1-ol

C13H18OS — CID 142008982

IUPACethene;2-methyl-1-phenyl-3-sulfanylbut-3-en-1-ol
SMILESC=C.C=C(S)C(C)C(O)c1ccccc1
InChIInChI=1S/C11H14OS.C2H4/c1-8(9(2)13)11(12)10-6-4-3-5-7-10;1-2/h3-8,11-13H,2H2,1H3;1-2H2
InChIKeyKCTBZTXKNVGQEU-UHFFFAOYSA-N
MW222.35 g/mol
LogP3.60
Rot. Bonds3

About ethene;2-methyl-1-phenyl-3-sulfanylbut-3-en-1-ol

ethene;2-methyl-1-phenyl-3-sulfanylbut-3-en-1-ol (PubChem CID 142008982) has the molecular formula C13H18OS and a molecular weight of 222.35 g/mol. Its IUPAC name is ethene;2-methyl-1-phenyl-3-sulfanylbut-3-en-1-ol.

Molecular Properties

Compound Nameethene;2-methyl-1-phenyl-3-sulfanylbut-3-en-1-ol
PubChem CID142008982
Molecular FormulaC13H18OS
Molecular Weight222.35 g/mol
Exact Mass222.11
IUPAC Nameethene;2-methyl-1-phenyl-3-sulfanylbut-3-en-1-ol
SMILESC=C.C=C(S)C(C)C(O)c1ccccc1
InChIInChI=1S/C11H14OS.C2H4/c1-8(9(2)13)11(12)10-6-4-3-5-7-10;1-2/h3-8,11-13H,2H2,1H3;1-2H2
InChIKeyKCTBZTXKNVGQEU-UHFFFAOYSA-N
XLogP3.60
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(1S,2R)-2-methyl-1-phenyl-3-trimethylsilylbut-3-en-1-ol
CID 10857402
1,2-diphenylethane-1,2-diol
CID 159073808
1-[4-(1,2-dihydroxy-2-phenylethyl)phenyl]-2-phenylethane-1,2-diol
CID 14066931
(1S,2R)-2-amino-1-phenylpropan-1-ol
CID 26934
(2S)-2-chloro-1-phenylpropan-1-ol
CID 146730708
(1S,2S,3R)-2-methyl-1-phenylbutane-1,3-diol
CID 71349785
ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10013279
benzene;2-phenylethane-1,1,2-triol
CID 174439943
(1S)-1-phenylethanol
CID 157125626
phenyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10978067
S-phenyl (2R,3S)-3-hydroxy-2-methyl-3-phenylpropanethioate
CID 101145099
(2R,3S)-3-hydroxy-2-methyl-N,N,3-triphenylpropanamide
CID 102439539

Frequently Asked Questions

What is the IUPAC name of ethene;2-methyl-1-phenyl-3-sulfanylbut-3-en-1-ol?
The IUPAC name of ethene;2-methyl-1-phenyl-3-sulfanylbut-3-en-1-ol (CID 142008982) is ethene;2-methyl-1-phenyl-3-sulfanylbut-3-en-1-ol.
What is the SMILES notation for ethene;2-methyl-1-phenyl-3-sulfanylbut-3-en-1-ol?
The canonical SMILES for ethene;2-methyl-1-phenyl-3-sulfanylbut-3-en-1-ol is C=C.C=C(S)C(C)C(O)c1ccccc1.
What is the InChIKey of ethene;2-methyl-1-phenyl-3-sulfanylbut-3-en-1-ol?
The InChIKey is KCTBZTXKNVGQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14OS.C2H4/c1-8(9(2)13)11(12)10-6-4-3-5-7-10;1-2/h3-8,11-13H,2H2,1H3;1-2H2.
What are the key properties of ethene;2-methyl-1-phenyl-3-sulfanylbut-3-en-1-ol?
ethene;2-methyl-1-phenyl-3-sulfanylbut-3-en-1-ol has a molecular weight of 222.35 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;2-methyl-1-phenyl-3-sulfanylbut-3-en-1-ol is sourced from PubChem (CID 142008982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).