2-(2,3-dihydroxypropylsulfanyl)-4-methoxybenzonitrile

C11H13NO3S — CID 81302652

IUPAC2-(2,3-dihydroxypropylsulfanyl)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(SCC(O)CO)c1
InChIInChI=1S/C11H13NO3S/c1-15-10-3-2-8(5-12)11(4-10)16-7-9(14)6-13/h2-4,9,13-14H,6-7H2,1H3
InChIKeyJARBCCGENJZYAC-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.01
Rot. Bonds5

About 2-(2,3-dihydroxypropylsulfanyl)-4-methoxybenzonitrile

2-(2,3-dihydroxypropylsulfanyl)-4-methoxybenzonitrile (PubChem CID 81302652) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropylsulfanyl)-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-(2,3-dihydroxypropylsulfanyl)-4-methoxybenzonitrile
PubChem CID81302652
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name2-(2,3-dihydroxypropylsulfanyl)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(SCC(O)CO)c1
InChIInChI=1S/C11H13NO3S/c1-15-10-3-2-8(5-12)11(4-10)16-7-9(14)6-13/h2-4,9,13-14H,6-7H2,1H3
InChIKeyJARBCCGENJZYAC-UHFFFAOYSA-N
XLogP1.01
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methoxybenzonitrile
CID 81302476
2-(1-hydroxypropan-2-ylamino)-4-methoxybenzonitrile
CID 81305599
1-amino-3-(2-amino-5-methoxyphenyl)sulfanylpropan-2-ol
CID 104643516
2-(1-amino-2-hydroxyethyl)-5-methoxybenzonitrile
CID 130001937
4-methoxy-2-(2-methoxyphenyl)sulfanylbenzonitrile
CID 81302751
3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]sulfanylpropane-1,2-diol
CID 81135235
2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-methoxybenzonitrile
CID 106158985
2-(2,5-dimethylphenyl)sulfanyl-4-methoxybenzonitrile
CID 81303890
4-methoxy-2-(oxetan-3-ylsulfanyl)benzonitrile
CID 81302651
2-(aminomethyl)-4-methoxybenzonitrile
CID 22464511
4-methoxy-2-(4-methylpyrimidin-2-yl)sulfanylbenzonitrile
CID 81303148
4-(2,3-dihydroxypropylsulfanyl)-3-fluorobenzonitrile
CID 79014855

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxypropylsulfanyl)-4-methoxybenzonitrile?
The IUPAC name of 2-(2,3-dihydroxypropylsulfanyl)-4-methoxybenzonitrile (CID 81302652) is 2-(2,3-dihydroxypropylsulfanyl)-4-methoxybenzonitrile.
What is the SMILES notation for 2-(2,3-dihydroxypropylsulfanyl)-4-methoxybenzonitrile?
The canonical SMILES for 2-(2,3-dihydroxypropylsulfanyl)-4-methoxybenzonitrile is COc1ccc(C#N)c(SCC(O)CO)c1.
What is the InChIKey of 2-(2,3-dihydroxypropylsulfanyl)-4-methoxybenzonitrile?
The InChIKey is JARBCCGENJZYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-15-10-3-2-8(5-12)11(4-10)16-7-9(14)6-13/h2-4,9,13-14H,6-7H2,1H3.
What are the key properties of 2-(2,3-dihydroxypropylsulfanyl)-4-methoxybenzonitrile?
2-(2,3-dihydroxypropylsulfanyl)-4-methoxybenzonitrile has a molecular weight of 239.30 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropylsulfanyl)-4-methoxybenzonitrile is sourced from PubChem (CID 81302652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).