4-(1-hydroxyhexan-3-ylsulfanyl)benzonitrile

C13H17NOS — CID 138973147

IUPAC4-(1-hydroxyhexan-3-ylsulfanyl)benzonitrile
SMILESCCCC(CCO)Sc1ccc(C#N)cc1
InChIInChI=1S/C13H17NOS/c1-2-3-12(8-9-15)16-13-6-4-11(10-14)5-7-13/h4-7,12,15H,2-3,8-9H2,1H3
InChIKeyJAXIHHGHFTXISH-UHFFFAOYSA-N
MW235.35 g/mol
LogP3.20
Rot. Bonds6

About 4-(1-hydroxyhexan-3-ylsulfanyl)benzonitrile

4-(1-hydroxyhexan-3-ylsulfanyl)benzonitrile (PubChem CID 138973147) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 4-(1-hydroxyhexan-3-ylsulfanyl)benzonitrile.

Molecular Properties

Compound Name4-(1-hydroxyhexan-3-ylsulfanyl)benzonitrile
PubChem CID138973147
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name4-(1-hydroxyhexan-3-ylsulfanyl)benzonitrile
SMILESCCCC(CCO)Sc1ccc(C#N)cc1
InChIInChI=1S/C13H17NOS/c1-2-3-12(8-9-15)16-13-6-4-11(10-14)5-7-13/h4-7,12,15H,2-3,8-9H2,1H3
InChIKeyJAXIHHGHFTXISH-UHFFFAOYSA-N
XLogP3.20
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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4-[(3R,4R,5R)-3,4,5-trihydroxythian-2-yl]sulfanylbenzonitrile
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CID 43385753
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Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxyhexan-3-ylsulfanyl)benzonitrile?
The IUPAC name of 4-(1-hydroxyhexan-3-ylsulfanyl)benzonitrile (CID 138973147) is 4-(1-hydroxyhexan-3-ylsulfanyl)benzonitrile.
What is the SMILES notation for 4-(1-hydroxyhexan-3-ylsulfanyl)benzonitrile?
The canonical SMILES for 4-(1-hydroxyhexan-3-ylsulfanyl)benzonitrile is CCCC(CCO)Sc1ccc(C#N)cc1.
What is the InChIKey of 4-(1-hydroxyhexan-3-ylsulfanyl)benzonitrile?
The InChIKey is JAXIHHGHFTXISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-2-3-12(8-9-15)16-13-6-4-11(10-14)5-7-13/h4-7,12,15H,2-3,8-9H2,1H3.
What are the key properties of 4-(1-hydroxyhexan-3-ylsulfanyl)benzonitrile?
4-(1-hydroxyhexan-3-ylsulfanyl)benzonitrile has a molecular weight of 235.35 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxyhexan-3-ylsulfanyl)benzonitrile is sourced from PubChem (CID 138973147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).