3-[3-(cyclohexylamino)sulfanylphenyl]-3-hydroxypropanenitrile

C15H20N2OS — CID 143954792

IUPAC3-[3-(cyclohexylamino)sulfanylphenyl]-3-hydroxypropanenitrile
SMILESN#CCC(O)c1cccc(SNC2CCCCC2)c1
InChIInChI=1S/C15H20N2OS/c16-10-9-15(18)12-5-4-8-14(11-12)19-17-13-6-2-1-3-7-13/h4-5,8,11,13,15,17-18H,1-3,6-7,9H2
InChIKeyLAYJVFFKEIYWCA-UHFFFAOYSA-N
MW276.41 g/mol
LogP3.56
Rot. Bonds5

About 3-[3-(cyclohexylamino)sulfanylphenyl]-3-hydroxypropanenitrile

3-[3-(cyclohexylamino)sulfanylphenyl]-3-hydroxypropanenitrile (PubChem CID 143954792) has the molecular formula C15H20N2OS and a molecular weight of 276.41 g/mol. Its IUPAC name is 3-[3-(cyclohexylamino)sulfanylphenyl]-3-hydroxypropanenitrile.

Molecular Properties

Compound Name3-[3-(cyclohexylamino)sulfanylphenyl]-3-hydroxypropanenitrile
PubChem CID143954792
Molecular FormulaC15H20N2OS
Molecular Weight276.41 g/mol
Exact Mass276.13
IUPAC Name3-[3-(cyclohexylamino)sulfanylphenyl]-3-hydroxypropanenitrile
SMILESN#CCC(O)c1cccc(SNC2CCCCC2)c1
InChIInChI=1S/C15H20N2OS/c16-10-9-15(18)12-5-4-8-14(11-12)19-17-13-6-2-1-3-7-13/h4-5,8,11,13,15,17-18H,1-3,6-7,9H2
InChIKeyLAYJVFFKEIYWCA-UHFFFAOYSA-N
XLogP3.56
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(cyclohexylmethylsulfanyl)phenyl]-2,2-dideuterio-3-hydroxypropanenitrile
CID 87282714
3-[3-(cyclohexylmethylsulfanyl)-5-hydroxyphenyl]-3-hydroxypropanenitrile
CID 67130455
CID 89091922
CID 89091922
3-(3-chlorophenyl)-3-hydroxypropanenitrile
CID 13004554
2-(cycloheptylamino)-1-[3-(dimethylamino)phenyl]ethanol
CID 70463295
[3-(3-amino-1-hydroxypropyl)phenyl]sulfanyl-cyclohexylmethanediol
CID 90903545
3-[5-(cyclohexylmethylsulfanyl)-2-hydroxyphenyl]-3-hydroxypropanenitrile
CID 67130439
3-hydroxy-3-[3-[2-(1-hydroxycyclohexyl)ethenyl]phenyl]propanenitrile
CID 90765469
3-hydroxy-3-[3-(2-methoxyethoxy)phenyl]propanenitrile
CID 67316257
2-(cyclohexylamino)-1-(3-propan-2-yloxyphenyl)ethanol
CID 110922419
1-cycloheptyl-3-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]urea
CID 119060582
2-chloro-5-(cyclohexylamino)sulfanylbenzoic acid
CID 142034927

Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyclohexylamino)sulfanylphenyl]-3-hydroxypropanenitrile?
The IUPAC name of 3-[3-(cyclohexylamino)sulfanylphenyl]-3-hydroxypropanenitrile (CID 143954792) is 3-[3-(cyclohexylamino)sulfanylphenyl]-3-hydroxypropanenitrile.
What is the SMILES notation for 3-[3-(cyclohexylamino)sulfanylphenyl]-3-hydroxypropanenitrile?
The canonical SMILES for 3-[3-(cyclohexylamino)sulfanylphenyl]-3-hydroxypropanenitrile is N#CCC(O)c1cccc(SNC2CCCCC2)c1.
What is the InChIKey of 3-[3-(cyclohexylamino)sulfanylphenyl]-3-hydroxypropanenitrile?
The InChIKey is LAYJVFFKEIYWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c16-10-9-15(18)12-5-4-8-14(11-12)19-17-13-6-2-1-3-7-13/h4-5,8,11,13,15,17-18H,1-3,6-7,9H2.
What are the key properties of 3-[3-(cyclohexylamino)sulfanylphenyl]-3-hydroxypropanenitrile?
3-[3-(cyclohexylamino)sulfanylphenyl]-3-hydroxypropanenitrile has a molecular weight of 276.41 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyclohexylamino)sulfanylphenyl]-3-hydroxypropanenitrile is sourced from PubChem (CID 143954792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).