4-(3-hydroxypropylsulfonyl)butanenitrile

C7H13NO3S — CID 82183216

IUPAC4-(3-hydroxypropylsulfonyl)butanenitrile
SMILESN#CCCCS(=O)(=O)CCCO
InChIInChI=1S/C7H13NO3S/c8-4-1-2-6-12(10,11)7-3-5-9/h9H,1-3,5-7H2
InChIKeyLLHMLUDROLDTMP-UHFFFAOYSA-N
MW191.25 g/mol
LogP0.09
Rot. Bonds6

About 4-(3-hydroxypropylsulfonyl)butanenitrile

4-(3-hydroxypropylsulfonyl)butanenitrile (PubChem CID 82183216) has the molecular formula C7H13NO3S and a molecular weight of 191.25 g/mol. Its IUPAC name is 4-(3-hydroxypropylsulfonyl)butanenitrile.

Molecular Properties

Compound Name4-(3-hydroxypropylsulfonyl)butanenitrile
PubChem CID82183216
Molecular FormulaC7H13NO3S
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC Name4-(3-hydroxypropylsulfonyl)butanenitrile
SMILESN#CCCCS(=O)(=O)CCCO
InChIInChI=1S/C7H13NO3S/c8-4-1-2-6-12(10,11)7-3-5-9/h9H,1-3,5-7H2
InChIKeyLLHMLUDROLDTMP-UHFFFAOYSA-N
XLogP0.09
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-Hydroxyethylsulfonyl)propanenitrile
CID 15249331
4-(2-Hydroxyethylsulfonyl)butanenitrile
CID 82183200
3-Hydroxy-4-methanesulfonylbutanenitrile
CID 84107951
(3S)-3-hydroxy-4-methylsulfonylbutanenitrile
CID 139779943
2-(2-Hydroxyethylsulfonyl)hexanenitrile
CID 144019057
2-(2-Methoxyethylsulfonyl)butanenitrile
CID 61701841
2-(Hydroxymethyl)-4-methylsulfonylbutanenitrile
CID 63215467
3-(2-Methoxyethylsulfonyl)butanenitrile
CID 64691822
4-(2-Methoxyethylsulfonyl)butanenitrile
CID 64691823
3-(2,3-Dihydroxypropylsulfonyl)propanenitrile
CID 82181583
3-(3-Hydroxypropylsulfonyl)propanenitrile
CID 82181602
2-(3-Hydroxypropylsulfonyl)acetonitrile
CID 82181911

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxypropylsulfonyl)butanenitrile?
The IUPAC name of 4-(3-hydroxypropylsulfonyl)butanenitrile (CID 82183216) is 4-(3-hydroxypropylsulfonyl)butanenitrile.
What is the SMILES notation for 4-(3-hydroxypropylsulfonyl)butanenitrile?
The canonical SMILES for 4-(3-hydroxypropylsulfonyl)butanenitrile is N#CCCCS(=O)(=O)CCCO.
What is the InChIKey of 4-(3-hydroxypropylsulfonyl)butanenitrile?
The InChIKey is LLHMLUDROLDTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3S/c8-4-1-2-6-12(10,11)7-3-5-9/h9H,1-3,5-7H2.
What are the key properties of 4-(3-hydroxypropylsulfonyl)butanenitrile?
4-(3-hydroxypropylsulfonyl)butanenitrile has a molecular weight of 191.25 g/mol, XLogP of 0.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxypropylsulfonyl)butanenitrile is sourced from PubChem (CID 82183216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).