(Z)-N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]octadec-9-enamide

C24H45NO3S2 — CID 51032879

IUPAC(Z)-N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]octadec-9-enamide
SMILESC=CS(=O)(=O)CCSCCNC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C24H45NO3S2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(26)25-20-21-29-22-23-30(27,28)4-2/h4,11-12H,2-3,5-10,13-23H2,1H3,(H,25,26)/b12-11-
InChIKeyHTVLVLOCKSRERE-QXMHVHEDSA-N
MW459.76 g/mol
LogP6.43
Rot. Bonds22

About (Z)-N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]octadec-9-enamide

(Z)-N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]octadec-9-enamide (PubChem CID 51032879) has the molecular formula C24H45NO3S2 and a molecular weight of 459.76 g/mol. Its IUPAC name is (Z)-N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]octadec-9-enamide.

Molecular Properties

Compound Name(Z)-N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]octadec-9-enamide
PubChem CID51032879
Molecular FormulaC24H45NO3S2
Molecular Weight459.76 g/mol
Exact Mass459.28
IUPAC Name(Z)-N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]octadec-9-enamide
SMILESC=CS(=O)(=O)CCSCCNC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C24H45NO3S2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(26)25-20-21-29-22-23-30(27,28)4-2/h4,11-12H,2-3,5-10,13-23H2,1H3,(H,25,26)/b12-11-
InChIKeyHTVLVLOCKSRERE-QXMHVHEDSA-N
XLogP6.43
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.76
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]octadec-9-enamide?
The IUPAC name of (Z)-N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]octadec-9-enamide (CID 51032879) is (Z)-N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]octadec-9-enamide.
What is the SMILES notation for (Z)-N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]octadec-9-enamide?
The canonical SMILES for (Z)-N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]octadec-9-enamide is C=CS(=O)(=O)CCSCCNC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of (Z)-N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]octadec-9-enamide?
The InChIKey is HTVLVLOCKSRERE-QXMHVHEDSA-N. The full InChI is InChI=1S/C24H45NO3S2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(26)25-20-21-29-22-23-30(27,28)4-2/h4,11-12H,2-3,5-10,13-23H2,1H3,(H,25,26)/b12-11-.
What are the key properties of (Z)-N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]octadec-9-enamide?
(Z)-N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]octadec-9-enamide has a molecular weight of 459.76 g/mol, XLogP of 6.43, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]octadec-9-enamide is sourced from PubChem (CID 51032879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).