3-methylbutyl 2-(2-cyanoethylsulfonyl)propanoate

C11H19NO4S — CID 82531705

IUPAC3-methylbutyl 2-(2-cyanoethylsulfonyl)propanoate
SMILESCC(C)CCOC(=O)C(C)S(=O)(=O)CCC#N
InChIInChI=1S/C11H19NO4S/c1-9(2)5-7-16-11(13)10(3)17(14,15)8-4-6-12/h9-10H,4-5,7-8H2,1-3H3
InChIKeyKUXAAICVNLBXPN-UHFFFAOYSA-N
MW261.34 g/mol
LogP1.29
Rot. Bonds7

About 3-methylbutyl 2-(2-cyanoethylsulfonyl)propanoate

3-methylbutyl 2-(2-cyanoethylsulfonyl)propanoate (PubChem CID 82531705) has the molecular formula C11H19NO4S and a molecular weight of 261.34 g/mol. Its IUPAC name is 3-methylbutyl 2-(2-cyanoethylsulfonyl)propanoate.

Molecular Properties

Compound Name3-methylbutyl 2-(2-cyanoethylsulfonyl)propanoate
PubChem CID82531705
Molecular FormulaC11H19NO4S
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Name3-methylbutyl 2-(2-cyanoethylsulfonyl)propanoate
SMILESCC(C)CCOC(=O)C(C)S(=O)(=O)CCC#N
InChIInChI=1S/C11H19NO4S/c1-9(2)5-7-16-11(13)10(3)17(14,15)8-4-6-12/h9-10H,4-5,7-8H2,1-3H3
InChIKeyKUXAAICVNLBXPN-UHFFFAOYSA-N
XLogP1.29
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-methylbutylsulfonyl)butan-2-one
CID 107767934
tert-butyl 2-(3-methylbutylsulfonyl)propanoate
CID 107746791
2-(2-cyanoethylsulfonyl)butanoic acid
CID 82531717
propan-2-yl 2-(cyanomethylsulfonyl)propanoate
CID 82531566
N-(2-cyanoethyl)-N-(2-methoxyethyl)-3-methylbutane-1-sulfonamide
CID 55261573
CID 172702360
CID 172702360
2-(3-methylbutoxy)acetonitrile
CID 24695649
3-methylbutyl 2,3,4-trimethylpentanoate
CID 118374858
bis(3-methylbutyl) 2-hydroxybutanedioate
CID 10308226
3-methylbutyl 2,3-dihydroxypropanoate
CID 87068414
3-methylbutyl 2-hydroxybutanoate
CID 14923813
3-methylbutyl 3-methyl-2-sulfanylbutanoate
CID 107018436

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-(2-cyanoethylsulfonyl)propanoate?
The IUPAC name of 3-methylbutyl 2-(2-cyanoethylsulfonyl)propanoate (CID 82531705) is 3-methylbutyl 2-(2-cyanoethylsulfonyl)propanoate.
What is the SMILES notation for 3-methylbutyl 2-(2-cyanoethylsulfonyl)propanoate?
The canonical SMILES for 3-methylbutyl 2-(2-cyanoethylsulfonyl)propanoate is CC(C)CCOC(=O)C(C)S(=O)(=O)CCC#N.
What is the InChIKey of 3-methylbutyl 2-(2-cyanoethylsulfonyl)propanoate?
The InChIKey is KUXAAICVNLBXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4S/c1-9(2)5-7-16-11(13)10(3)17(14,15)8-4-6-12/h9-10H,4-5,7-8H2,1-3H3.
What are the key properties of 3-methylbutyl 2-(2-cyanoethylsulfonyl)propanoate?
3-methylbutyl 2-(2-cyanoethylsulfonyl)propanoate has a molecular weight of 261.34 g/mol, XLogP of 1.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-(2-cyanoethylsulfonyl)propanoate is sourced from PubChem (CID 82531705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).