2-hydroxy-5-methyl-6-phenyl-6-sulfanylidenehexanenitrile

C13H15NOS — CID 175842418

IUPAC2-hydroxy-5-methyl-6-phenyl-6-sulfanylidenehexanenitrile
SMILESCC(CCC(O)C#N)C(=S)c1ccccc1
InChIInChI=1S/C13H15NOS/c1-10(7-8-12(15)9-14)13(16)11-5-3-2-4-6-11/h2-6,10,12,15H,7-8H2,1H3
InChIKeyCDENKSWBOZAUNC-UHFFFAOYSA-N
MW233.34 g/mol
LogP2.71
Rot. Bonds5

About 2-hydroxy-5-methyl-6-phenyl-6-sulfanylidenehexanenitrile

2-hydroxy-5-methyl-6-phenyl-6-sulfanylidenehexanenitrile (PubChem CID 175842418) has the molecular formula C13H15NOS and a molecular weight of 233.34 g/mol. Its IUPAC name is 2-hydroxy-5-methyl-6-phenyl-6-sulfanylidenehexanenitrile.

Molecular Properties

Compound Name2-hydroxy-5-methyl-6-phenyl-6-sulfanylidenehexanenitrile
PubChem CID175842418
Molecular FormulaC13H15NOS
Molecular Weight233.34 g/mol
Exact Mass233.09
IUPAC Name2-hydroxy-5-methyl-6-phenyl-6-sulfanylidenehexanenitrile
SMILESCC(CCC(O)C#N)C(=S)c1ccccc1
InChIInChI=1S/C13H15NOS/c1-10(7-8-12(15)9-14)13(16)11-5-3-2-4-6-11/h2-6,10,12,15H,7-8H2,1H3
InChIKeyCDENKSWBOZAUNC-UHFFFAOYSA-N
XLogP2.71
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'cyanohydrins', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(4-cyanophenyl)-4-methyl-5-sulfanylidenepentanoic acid
CID 175474411
1-cyanoethyl benzenecarbodithioate
CID 59751186
2-amino-1-phenylpropane-1-thione
CID 175332541
[(4S)-4-cyano-4-hydroxybutyl] benzoate
CID 101359500
(2S)-2-methyl-4-oxo-4-phenylbutanenitrile
CID 92981541
2-hydroxy-4-(2-hydroxyphenyl)butanenitrile
CID 19702741
(Z)-3,4-diphenylhex-3-ene-2,5-diol
CID 11346209
2-(4-phenylbenzoyl)butanenitrile
CID 116923686
O-cyano benzenecarbothioate;O-(2-methylpropyl) benzenecarbothioate
CID 175129518
N,N'-bis(1-phenyl-1-sulfanylidenepropan-2-yl)propanediamide
CID 58459766
2-(benzhydrylideneamino)butanenitrile
CID 24977176
ethane;2-methyl-3-oxo-3-phenylpropanenitrile
CID 90994188

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-methyl-6-phenyl-6-sulfanylidenehexanenitrile?
The IUPAC name of 2-hydroxy-5-methyl-6-phenyl-6-sulfanylidenehexanenitrile (CID 175842418) is 2-hydroxy-5-methyl-6-phenyl-6-sulfanylidenehexanenitrile.
What is the SMILES notation for 2-hydroxy-5-methyl-6-phenyl-6-sulfanylidenehexanenitrile?
The canonical SMILES for 2-hydroxy-5-methyl-6-phenyl-6-sulfanylidenehexanenitrile is CC(CCC(O)C#N)C(=S)c1ccccc1.
What is the InChIKey of 2-hydroxy-5-methyl-6-phenyl-6-sulfanylidenehexanenitrile?
The InChIKey is CDENKSWBOZAUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NOS/c1-10(7-8-12(15)9-14)13(16)11-5-3-2-4-6-11/h2-6,10,12,15H,7-8H2,1H3.
What are the key properties of 2-hydroxy-5-methyl-6-phenyl-6-sulfanylidenehexanenitrile?
2-hydroxy-5-methyl-6-phenyl-6-sulfanylidenehexanenitrile has a molecular weight of 233.34 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-methyl-6-phenyl-6-sulfanylidenehexanenitrile is sourced from PubChem (CID 175842418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).