2-(3-hydroxypropylsulfanyl)-4-(trifluoromethyl)benzonitrile

C11H10F3NOS — CID 141454684

IUPAC2-(3-hydroxypropylsulfanyl)-4-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(F)(F)F)cc1SCCCO
InChIInChI=1S/C11H10F3NOS/c12-11(13,14)9-3-2-8(7-15)10(6-9)17-5-1-4-16/h2-3,6,16H,1,4-5H2
InChIKeyOBCLPTIACRGHGH-UHFFFAOYSA-N
MW261.27 g/mol
LogP3.05
Rot. Bonds4

About 2-(3-hydroxypropylsulfanyl)-4-(trifluoromethyl)benzonitrile

2-(3-hydroxypropylsulfanyl)-4-(trifluoromethyl)benzonitrile (PubChem CID 141454684) has the molecular formula C11H10F3NOS and a molecular weight of 261.27 g/mol. Its IUPAC name is 2-(3-hydroxypropylsulfanyl)-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(3-hydroxypropylsulfanyl)-4-(trifluoromethyl)benzonitrile
PubChem CID141454684
Molecular FormulaC11H10F3NOS
Molecular Weight261.27 g/mol
Exact Mass261.04
IUPAC Name2-(3-hydroxypropylsulfanyl)-4-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(F)(F)F)cc1SCCCO
InChIInChI=1S/C11H10F3NOS/c12-11(13,14)9-3-2-8(7-15)10(6-9)17-5-1-4-16/h2-3,6,16H,1,4-5H2
InChIKeyOBCLPTIACRGHGH-UHFFFAOYSA-N
XLogP3.05
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropylsulfanyl)-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(3-hydroxypropylsulfanyl)-4-(trifluoromethyl)benzonitrile (CID 141454684) is 2-(3-hydroxypropylsulfanyl)-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(3-hydroxypropylsulfanyl)-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(3-hydroxypropylsulfanyl)-4-(trifluoromethyl)benzonitrile is N#Cc1ccc(C(F)(F)F)cc1SCCCO.
What is the InChIKey of 2-(3-hydroxypropylsulfanyl)-4-(trifluoromethyl)benzonitrile?
The InChIKey is OBCLPTIACRGHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NOS/c12-11(13,14)9-3-2-8(7-15)10(6-9)17-5-1-4-16/h2-3,6,16H,1,4-5H2.
What are the key properties of 2-(3-hydroxypropylsulfanyl)-4-(trifluoromethyl)benzonitrile?
2-(3-hydroxypropylsulfanyl)-4-(trifluoromethyl)benzonitrile has a molecular weight of 261.27 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropylsulfanyl)-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 141454684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).