4-(1-hydroxypropan-2-ylsulfanyl)benzonitrile

C10H11NOS — CID 115659056

IUPAC4-(1-hydroxypropan-2-ylsulfanyl)benzonitrile
SMILESCC(CO)Sc1ccc(C#N)cc1
InChIInChI=1S/C10H11NOS/c1-8(7-12)13-10-4-2-9(6-11)3-5-10/h2-5,8,12H,7H2,1H3
InChIKeyFEQWYDBGQUSAOJ-UHFFFAOYSA-N
MW193.27 g/mol
LogP2.03
Rot. Bonds3

About 4-(1-hydroxypropan-2-ylsulfanyl)benzonitrile

4-(1-hydroxypropan-2-ylsulfanyl)benzonitrile (PubChem CID 115659056) has the molecular formula C10H11NOS and a molecular weight of 193.27 g/mol. Its IUPAC name is 4-(1-hydroxypropan-2-ylsulfanyl)benzonitrile.

Molecular Properties

Compound Name4-(1-hydroxypropan-2-ylsulfanyl)benzonitrile
PubChem CID115659056
Molecular FormulaC10H11NOS
Molecular Weight193.27 g/mol
Exact Mass193.06
IUPAC Name4-(1-hydroxypropan-2-ylsulfanyl)benzonitrile
SMILESCC(CO)Sc1ccc(C#N)cc1
InChIInChI=1S/C10H11NOS/c1-8(7-12)13-10-4-2-9(6-11)3-5-10/h2-5,8,12H,7H2,1H3
InChIKeyFEQWYDBGQUSAOJ-UHFFFAOYSA-N
XLogP2.03
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxypropan-2-ylsulfanyl)benzonitrile?
The IUPAC name of 4-(1-hydroxypropan-2-ylsulfanyl)benzonitrile (CID 115659056) is 4-(1-hydroxypropan-2-ylsulfanyl)benzonitrile.
What is the SMILES notation for 4-(1-hydroxypropan-2-ylsulfanyl)benzonitrile?
The canonical SMILES for 4-(1-hydroxypropan-2-ylsulfanyl)benzonitrile is CC(CO)Sc1ccc(C#N)cc1.
What is the InChIKey of 4-(1-hydroxypropan-2-ylsulfanyl)benzonitrile?
The InChIKey is FEQWYDBGQUSAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NOS/c1-8(7-12)13-10-4-2-9(6-11)3-5-10/h2-5,8,12H,7H2,1H3.
What are the key properties of 4-(1-hydroxypropan-2-ylsulfanyl)benzonitrile?
4-(1-hydroxypropan-2-ylsulfanyl)benzonitrile has a molecular weight of 193.27 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxypropan-2-ylsulfanyl)benzonitrile is sourced from PubChem (CID 115659056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).