4-[2-hydroxy-3-(3-methylphenyl)sulfanylpropoxy]benzonitrile

C17H17NO2S — CID 60593980

IUPAC4-[2-hydroxy-3-(3-methylphenyl)sulfanylpropoxy]benzonitrile
SMILESCc1cccc(SCC(O)COc2ccc(C#N)cc2)c1
InChIInChI=1S/C17H17NO2S/c1-13-3-2-4-17(9-13)21-12-15(19)11-20-16-7-5-14(10-18)6-8-16/h2-9,15,19H,11-12H2,1H3
InChIKeyDIGHHJOSRGAPIW-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.40
Rot. Bonds6

About 4-[2-hydroxy-3-(3-methylphenyl)sulfanylpropoxy]benzonitrile

4-[2-hydroxy-3-(3-methylphenyl)sulfanylpropoxy]benzonitrile (PubChem CID 60593980) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is 4-[2-hydroxy-3-(3-methylphenyl)sulfanylpropoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-hydroxy-3-(3-methylphenyl)sulfanylpropoxy]benzonitrile
PubChem CID60593980
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC Name4-[2-hydroxy-3-(3-methylphenyl)sulfanylpropoxy]benzonitrile
SMILESCc1cccc(SCC(O)COc2ccc(C#N)cc2)c1
InChIInChI=1S/C17H17NO2S/c1-13-3-2-4-17(9-13)21-12-15(19)11-20-16-7-5-14(10-18)6-8-16/h2-9,15,19H,11-12H2,1H3
InChIKeyDIGHHJOSRGAPIW-UHFFFAOYSA-N
XLogP3.40
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-hydroxy-3-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile
CID 43018961
1-(3-methylphenyl)sulfanyl-3-propoxypropan-2-ol
CID 79566648
3-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]sulfanylbenzonitrile
CID 97244805
1-[4-[4-(2-hydroxy-3-phenylsulfanylpropoxy)phenoxy]phenoxy]-3-phenylsulfanylpropan-2-ol
CID 23389679
4-[(2S)-2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzonitrile
CID 94184578
4,6-dimethyl-1-(3-methylphenyl)sulfanylheptan-2-ol
CID 114200730
(2R)-1-(4-chlorophenoxy)-3-(4-methylphenyl)sulfanylpropan-2-ol
CID 35672224
4-[2-hydroxy-3-(1,3,4-thiadiazol-2-ylsulfanyl)propoxy]benzonitrile
CID 42894852
4-[3-[ethyl-[3-(3-fluorophenyl)sulfanylpropyl]amino]-2-hydroxypropoxy]benzonitrile
CID 15158836
4-[3-[1-(3-fluorophenyl)sulfanylpentan-3-ylamino]-2-hydroxypropoxy]benzonitrile
CID 70388657
4-(3-bromo-2-hydroxypropoxy)benzonitrile
CID 100978622
1-(3-aminophenoxy)-3-(4-methylphenyl)sulfanylpropan-2-ol
CID 62268494

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-(3-methylphenyl)sulfanylpropoxy]benzonitrile?
The IUPAC name of 4-[2-hydroxy-3-(3-methylphenyl)sulfanylpropoxy]benzonitrile (CID 60593980) is 4-[2-hydroxy-3-(3-methylphenyl)sulfanylpropoxy]benzonitrile.
What is the SMILES notation for 4-[2-hydroxy-3-(3-methylphenyl)sulfanylpropoxy]benzonitrile?
The canonical SMILES for 4-[2-hydroxy-3-(3-methylphenyl)sulfanylpropoxy]benzonitrile is Cc1cccc(SCC(O)COc2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[2-hydroxy-3-(3-methylphenyl)sulfanylpropoxy]benzonitrile?
The InChIKey is DIGHHJOSRGAPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-13-3-2-4-17(9-13)21-12-15(19)11-20-16-7-5-14(10-18)6-8-16/h2-9,15,19H,11-12H2,1H3.
What are the key properties of 4-[2-hydroxy-3-(3-methylphenyl)sulfanylpropoxy]benzonitrile?
4-[2-hydroxy-3-(3-methylphenyl)sulfanylpropoxy]benzonitrile has a molecular weight of 299.40 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-(3-methylphenyl)sulfanylpropoxy]benzonitrile is sourced from PubChem (CID 60593980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).