8-(2-methylcyclohexa-1,5-dien-1-yl)sulfanyl-N-oxooctanamide

C15H23NO2S — CID 138723775

IUPAC8-(2-methylcyclohexa-1,5-dien-1-yl)sulfanyl-N-oxooctanamide
SMILESCC1=C(SCCCCCCCC(=O)N=O)C=CCC1
InChIInChI=1S/C15H23NO2S/c1-13-9-6-7-10-14(13)19-12-8-4-2-3-5-11-15(17)16-18/h7,10H,2-6,8-9,11-12H2,1H3
InChIKeyMZJMLXSFXHKBIY-UHFFFAOYSA-N
MW281.42 g/mol
LogP4.98
Rot. Bonds9

About 8-(2-methylcyclohexa-1,5-dien-1-yl)sulfanyl-N-oxooctanamide

8-(2-methylcyclohexa-1,5-dien-1-yl)sulfanyl-N-oxooctanamide (PubChem CID 138723775) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is 8-(2-methylcyclohexa-1,5-dien-1-yl)sulfanyl-N-oxooctanamide.

Molecular Properties

Compound Name8-(2-methylcyclohexa-1,5-dien-1-yl)sulfanyl-N-oxooctanamide
PubChem CID138723775
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name8-(2-methylcyclohexa-1,5-dien-1-yl)sulfanyl-N-oxooctanamide
SMILESCC1=C(SCCCCCCCC(=O)N=O)C=CCC1
InChIInChI=1S/C15H23NO2S/c1-13-9-6-7-10-14(13)19-12-8-4-2-3-5-11-15(17)16-18/h7,10H,2-6,8-9,11-12H2,1H3
InChIKeyMZJMLXSFXHKBIY-UHFFFAOYSA-N
XLogP4.98
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(2-methylcyclohexa-1,5-dien-1-yl)sulfanyl-N-oxooctanamide?
The IUPAC name of 8-(2-methylcyclohexa-1,5-dien-1-yl)sulfanyl-N-oxooctanamide (CID 138723775) is 8-(2-methylcyclohexa-1,5-dien-1-yl)sulfanyl-N-oxooctanamide.
What is the SMILES notation for 8-(2-methylcyclohexa-1,5-dien-1-yl)sulfanyl-N-oxooctanamide?
The canonical SMILES for 8-(2-methylcyclohexa-1,5-dien-1-yl)sulfanyl-N-oxooctanamide is CC1=C(SCCCCCCCC(=O)N=O)C=CCC1.
What is the InChIKey of 8-(2-methylcyclohexa-1,5-dien-1-yl)sulfanyl-N-oxooctanamide?
The InChIKey is MZJMLXSFXHKBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-13-9-6-7-10-14(13)19-12-8-4-2-3-5-11-15(17)16-18/h7,10H,2-6,8-9,11-12H2,1H3.
What are the key properties of 8-(2-methylcyclohexa-1,5-dien-1-yl)sulfanyl-N-oxooctanamide?
8-(2-methylcyclohexa-1,5-dien-1-yl)sulfanyl-N-oxooctanamide has a molecular weight of 281.42 g/mol, XLogP of 4.98, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methylcyclohexa-1,5-dien-1-yl)sulfanyl-N-oxooctanamide is sourced from PubChem (CID 138723775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).