3-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]sulfanylbenzonitrile

C13H17NO2S — CID 97244805

IUPAC3-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]sulfanylbenzonitrile
SMILESCC(C)OC[C@H](O)CSc1cccc(C#N)c1
InChIInChI=1S/C13H17NO2S/c1-10(2)16-8-12(15)9-17-13-5-3-4-11(6-13)7-14/h3-6,10,12,15H,8-9H2,1-2H3/t12-/m0/s1
InChIKeyXSNHZXDATDNHHY-LBPRGKRZSA-N
MW251.35 g/mol
LogP2.44
Rot. Bonds6

About 3-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]sulfanylbenzonitrile

3-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]sulfanylbenzonitrile (PubChem CID 97244805) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 3-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]sulfanylbenzonitrile.

Molecular Properties

Compound Name3-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]sulfanylbenzonitrile
PubChem CID97244805
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name3-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]sulfanylbenzonitrile
SMILESCC(C)OC[C@H](O)CSc1cccc(C#N)c1
InChIInChI=1S/C13H17NO2S/c1-10(2)16-8-12(15)9-17-13-5-3-4-11(6-13)7-14/h3-6,10,12,15H,8-9H2,1-2H3/t12-/m0/s1
InChIKeyXSNHZXDATDNHHY-LBPRGKRZSA-N
XLogP2.44
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(1-hydroxyethyl)phenyl]sulfanyl-3-propan-2-yloxypropan-2-ol
CID 64665099
1-(3-bromophenyl)sulfanyl-3-propan-2-yloxypropan-2-ol
CID 63987420
1-(3-fluorophenyl)sulfanyl-3-propan-2-yloxypropan-2-ol
CID 79566382
1-phenylsulfanyl-3-propan-2-yloxypropan-2-ol
CID 60670968
2-(2-hydroxy-3-propan-2-yloxypropyl)sulfanylpyridine-4-carbonitrile
CID 110897941
4-[2-hydroxy-3-(3-methylphenyl)sulfanylpropoxy]benzonitrile
CID 60593980
3-[[3-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile
CID 64665540
3-fluoro-4-(2-hydroxy-3-propan-2-yloxypropoxy)benzonitrile
CID 103849787
cobalt;3-ethylsulfanylbenzonitrile
CID 58657501
1-(2,5-dimethylphenyl)sulfanyl-3-propan-2-yloxypropan-2-ol
CID 60670816
methyl 3-(3-cyanophenyl)sulfanylpropanoate
CID 102818427
3-(2-iodoethylsulfanyl)benzonitrile
CID 58656068

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]sulfanylbenzonitrile?
The IUPAC name of 3-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]sulfanylbenzonitrile (CID 97244805) is 3-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]sulfanylbenzonitrile.
What is the SMILES notation for 3-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]sulfanylbenzonitrile?
The canonical SMILES for 3-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]sulfanylbenzonitrile is CC(C)OC[C@H](O)CSc1cccc(C#N)c1.
What is the InChIKey of 3-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]sulfanylbenzonitrile?
The InChIKey is XSNHZXDATDNHHY-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-10(2)16-8-12(15)9-17-13-5-3-4-11(6-13)7-14/h3-6,10,12,15H,8-9H2,1-2H3/t12-/m0/s1.
What are the key properties of 3-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]sulfanylbenzonitrile?
3-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]sulfanylbenzonitrile has a molecular weight of 251.35 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]sulfanylbenzonitrile is sourced from PubChem (CID 97244805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).