3-chloro-4-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propoxy]benzonitrile

C15H14ClNO3S — CID 97243421

IUPAC3-chloro-4-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propoxy]benzonitrile
SMILESN#Cc1ccc(OC[C@@H](O)COCc2cccs2)c(Cl)c1
InChIInChI=1S/C15H14ClNO3S/c16-14-6-11(7-17)3-4-15(14)20-9-12(18)8-19-10-13-2-1-5-21-13/h1-6,12,18H,8-10H2/t12-/m0/s1
InChIKeyADUNVNOMLRAGSE-LBPRGKRZSA-N
MW323.80 g/mol
LogP3.23
Rot. Bonds7

About 3-chloro-4-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propoxy]benzonitrile

3-chloro-4-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propoxy]benzonitrile (PubChem CID 97243421) has the molecular formula C15H14ClNO3S and a molecular weight of 323.80 g/mol. Its IUPAC name is 3-chloro-4-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propoxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propoxy]benzonitrile
PubChem CID97243421
Molecular FormulaC15H14ClNO3S
Molecular Weight323.80 g/mol
Exact Mass323.04
IUPAC Name3-chloro-4-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propoxy]benzonitrile
SMILESN#Cc1ccc(OC[C@@H](O)COCc2cccs2)c(Cl)c1
InChIInChI=1S/C15H14ClNO3S/c16-14-6-11(7-17)3-4-15(14)20-9-12(18)8-19-10-13-2-1-5-21-13/h1-6,12,18H,8-10H2/t12-/m0/s1
InChIKeyADUNVNOMLRAGSE-LBPRGKRZSA-N
XLogP3.23
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.80
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-4-[2-hydroxy-3-(2-methoxyethoxy)propoxy]benzonitrile
CID 106990723
1-(4-chlorophenoxy)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 109412716
2-(2-chloro-4-cyanophenoxy)-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 9380947
3-[3-(furan-2-ylmethoxy)-2-hydroxypropoxy]-4-methylbenzonitrile
CID 109416674
1-(2-nitrophenoxy)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 109412942
1-(2,4-dichlorophenoxy)-3-(thiophen-2-ylmethylamino)propan-2-ol
CID 60632969
1-(2,4-dichlorophenoxy)-3-(furan-2-ylmethoxy)propan-2-ol
CID 109412981
3-(2-chloro-4-cyanophenoxy)-2-methylpropanoic acid
CID 43538064
4-[2-hydroxy-3-(thiophen-2-ylmethoxy)propoxy]-2,3-dihydroinden-1-one
CID 109415621
2-(2-chloro-4-cyanophenoxy)-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 8978027
(2S)-1-(4-chloro-5-methylpyrazol-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 97243258
3-chloro-4-[2-hydroxy-2-(3-methoxyphenyl)ethoxy]benzonitrile
CID 81135278

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propoxy]benzonitrile?
The IUPAC name of 3-chloro-4-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propoxy]benzonitrile (CID 97243421) is 3-chloro-4-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propoxy]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propoxy]benzonitrile?
The canonical SMILES for 3-chloro-4-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propoxy]benzonitrile is N#Cc1ccc(OC[C@@H](O)COCc2cccs2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propoxy]benzonitrile?
The InChIKey is ADUNVNOMLRAGSE-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H14ClNO3S/c16-14-6-11(7-17)3-4-15(14)20-9-12(18)8-19-10-13-2-1-5-21-13/h1-6,12,18H,8-10H2/t12-/m0/s1.
What are the key properties of 3-chloro-4-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propoxy]benzonitrile?
3-chloro-4-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propoxy]benzonitrile has a molecular weight of 323.80 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propoxy]benzonitrile is sourced from PubChem (CID 97243421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).