4-[(1R)-1-hydroxyethyl]-3-(2-methyloxolan-3-yl)sulfanylbenzonitrile

C14H17NO2S — CID 107761950

IUPAC4-[(1R)-1-hydroxyethyl]-3-(2-methyloxolan-3-yl)sulfanylbenzonitrile
SMILESCC1OCCC1Sc1cc(C#N)ccc1[C@@H](C)O
InChIInChI=1S/C14H17NO2S/c1-9(16)12-4-3-11(8-15)7-14(12)18-13-5-6-17-10(13)2/h3-4,7,9-10,13,16H,5-6H2,1-2H3/t9-,10?,13?/m1/s1
InChIKeyZQZMPNZUPPAPIU-TTXORMCVSA-N
MW263.36 g/mol
LogP2.88
Rot. Bonds3

About 4-[(1R)-1-hydroxyethyl]-3-(2-methyloxolan-3-yl)sulfanylbenzonitrile

4-[(1R)-1-hydroxyethyl]-3-(2-methyloxolan-3-yl)sulfanylbenzonitrile (PubChem CID 107761950) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is 4-[(1R)-1-hydroxyethyl]-3-(2-methyloxolan-3-yl)sulfanylbenzonitrile.

Molecular Properties

Compound Name4-[(1R)-1-hydroxyethyl]-3-(2-methyloxolan-3-yl)sulfanylbenzonitrile
PubChem CID107761950
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name4-[(1R)-1-hydroxyethyl]-3-(2-methyloxolan-3-yl)sulfanylbenzonitrile
SMILESCC1OCCC1Sc1cc(C#N)ccc1[C@@H](C)O
InChIInChI=1S/C14H17NO2S/c1-9(16)12-4-3-11(8-15)7-14(12)18-13-5-6-17-10(13)2/h3-4,7,9-10,13,16H,5-6H2,1-2H3/t9-,10?,13?/m1/s1
InChIKeyZQZMPNZUPPAPIU-TTXORMCVSA-N
XLogP2.88
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclopentylsulfanyl-4-[(1S)-1-hydroxyethyl]benzonitrile
CID 113372987
3-(3-hydroxybutan-2-ylsulfanyl)-4-(1-hydroxyethyl)benzonitrile
CID 107772290
3-(cyclopentylmethylsulfanyl)-4-[(1S)-1-hydroxyethyl]benzonitrile
CID 113372989
2-(2-methyloxolan-3-yl)sulfanyl-6-methylsulfanylbenzonitrile
CID 107749233
(1R)-1-[2-(2-methyloxolan-3-yl)sulfanylphenyl]ethanamine
CID 107750521
4-(1-hydroxyethyl)-3-(2-methylfuran-3-yl)sulfanylbenzonitrile
CID 114001143
3-fluoro-4-(1-hydroxyethyl)benzonitrile
CID 130733695
4-[(1R)-1-hydroxyethyl]-3-(3-methylpyrrolidin-1-yl)benzonitrile
CID 113372899
4-[(1S)-1-hydroxyethyl]-3-(1,2,4-thiadiazol-5-ylsulfanyl)benzonitrile
CID 113373000
3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-[(1R)-1-hydroxyethyl]benzonitrile
CID 106927024
2-(2-methyloxolan-3-yl)sulfanylpyridine-3-carbonitrile
CID 103846679
5-(2-methyloxolan-3-yl)sulfanyl-2-(trifluoromethyl)benzonitrile
CID 107749260

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-hydroxyethyl]-3-(2-methyloxolan-3-yl)sulfanylbenzonitrile?
The IUPAC name of 4-[(1R)-1-hydroxyethyl]-3-(2-methyloxolan-3-yl)sulfanylbenzonitrile (CID 107761950) is 4-[(1R)-1-hydroxyethyl]-3-(2-methyloxolan-3-yl)sulfanylbenzonitrile.
What is the SMILES notation for 4-[(1R)-1-hydroxyethyl]-3-(2-methyloxolan-3-yl)sulfanylbenzonitrile?
The canonical SMILES for 4-[(1R)-1-hydroxyethyl]-3-(2-methyloxolan-3-yl)sulfanylbenzonitrile is CC1OCCC1Sc1cc(C#N)ccc1[C@@H](C)O.
What is the InChIKey of 4-[(1R)-1-hydroxyethyl]-3-(2-methyloxolan-3-yl)sulfanylbenzonitrile?
The InChIKey is ZQZMPNZUPPAPIU-TTXORMCVSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-9(16)12-4-3-11(8-15)7-14(12)18-13-5-6-17-10(13)2/h3-4,7,9-10,13,16H,5-6H2,1-2H3/t9-,10?,13?/m1/s1.
What are the key properties of 4-[(1R)-1-hydroxyethyl]-3-(2-methyloxolan-3-yl)sulfanylbenzonitrile?
4-[(1R)-1-hydroxyethyl]-3-(2-methyloxolan-3-yl)sulfanylbenzonitrile has a molecular weight of 263.36 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-hydroxyethyl]-3-(2-methyloxolan-3-yl)sulfanylbenzonitrile is sourced from PubChem (CID 107761950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).