2-(3-cyanopropyl)pent-4-enyl methanesulfonate

C10H17NO3S — CID 14986705

IUPAC2-(3-cyanopropyl)pent-4-enyl methanesulfonate
SMILESC=CCC(CCCC#N)COS(C)(=O)=O
InChIInChI=1S/C10H17NO3S/c1-3-6-10(7-4-5-8-11)9-14-15(2,12)13/h3,10H,1,4-7,9H2,2H3
InChIKeySVTZLEOSITUPGZ-UHFFFAOYSA-N
MW231.32 g/mol
LogP1.85
Rot. Bonds8

About 2-(3-cyanopropyl)pent-4-enyl methanesulfonate

2-(3-cyanopropyl)pent-4-enyl methanesulfonate (PubChem CID 14986705) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 2-(3-cyanopropyl)pent-4-enyl methanesulfonate.

Molecular Properties

Compound Name2-(3-cyanopropyl)pent-4-enyl methanesulfonate
PubChem CID14986705
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Name2-(3-cyanopropyl)pent-4-enyl methanesulfonate
SMILESC=CCC(CCCC#N)COS(C)(=O)=O
InChIInChI=1S/C10H17NO3S/c1-3-6-10(7-4-5-8-11)9-14-15(2,12)13/h3,10H,1,4-7,9H2,2H3
InChIKeySVTZLEOSITUPGZ-UHFFFAOYSA-N
XLogP1.85
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanopropyl)pent-4-enyl methanesulfonate?
The IUPAC name of 2-(3-cyanopropyl)pent-4-enyl methanesulfonate (CID 14986705) is 2-(3-cyanopropyl)pent-4-enyl methanesulfonate.
What is the SMILES notation for 2-(3-cyanopropyl)pent-4-enyl methanesulfonate?
The canonical SMILES for 2-(3-cyanopropyl)pent-4-enyl methanesulfonate is C=CCC(CCCC#N)COS(C)(=O)=O.
What is the InChIKey of 2-(3-cyanopropyl)pent-4-enyl methanesulfonate?
The InChIKey is SVTZLEOSITUPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-3-6-10(7-4-5-8-11)9-14-15(2,12)13/h3,10H,1,4-7,9H2,2H3.
What are the key properties of 2-(3-cyanopropyl)pent-4-enyl methanesulfonate?
2-(3-cyanopropyl)pent-4-enyl methanesulfonate has a molecular weight of 231.32 g/mol, XLogP of 1.85, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyanopropyl)pent-4-enyl methanesulfonate is sourced from PubChem (CID 14986705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).