[(Z)-octadec-9-enyl] 2-sulfanylbenzoate

C25H40O2S — CID 70399691

IUPAC[(Z)-octadec-9-enyl] 2-sulfanylbenzoate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)c1ccccc1S
InChIInChI=1S/C25H40O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-27-25(26)23-20-17-18-21-24(23)28/h9-10,17-18,20-21,28H,2-8,11-16,19,22H2,1H3/b10-9-
InChIKeyHOWHFBCKIADNKT-KTKRTIGZSA-N
MW404.66 g/mol
LogP8.17
Rot. Bonds17

About [(Z)-octadec-9-enyl] 2-sulfanylbenzoate

[(Z)-octadec-9-enyl] 2-sulfanylbenzoate (PubChem CID 70399691) has the molecular formula C25H40O2S and a molecular weight of 404.66 g/mol. Its IUPAC name is [(Z)-octadec-9-enyl] 2-sulfanylbenzoate.

Molecular Properties

Compound Name[(Z)-octadec-9-enyl] 2-sulfanylbenzoate
PubChem CID70399691
Molecular FormulaC25H40O2S
Molecular Weight404.66 g/mol
Exact Mass404.27
IUPAC Name[(Z)-octadec-9-enyl] 2-sulfanylbenzoate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)c1ccccc1S
InChIInChI=1S/C25H40O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-27-25(26)23-20-17-18-21-24(23)28/h9-10,17-18,20-21,28H,2-8,11-16,19,22H2,1H3/b10-9-
InChIKeyHOWHFBCKIADNKT-KTKRTIGZSA-N
XLogP8.17
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.66
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [(Z)-octadec-9-enyl] 2-sulfanylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-O-[(E)-undec-2-enyl] 1-O-undecyl benzene-1,2-dicarboxylate
CID 6423847
2-nonadec-9-enoxycarbonylbenzoic acid
CID 66690884
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
diicosyl benzene-1,2-dicarboxylate
CID 22491819
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
1-O-heptyl 2-O-[(E)-hex-3-enyl] benzene-1,2-dicarboxylate
CID 91719883
dioctyl benzene-1,2-dicarboxylate;hydrochloride
CID 172692264
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896

Frequently Asked Questions

What is the IUPAC name of [(Z)-octadec-9-enyl] 2-sulfanylbenzoate?
The IUPAC name of [(Z)-octadec-9-enyl] 2-sulfanylbenzoate (CID 70399691) is [(Z)-octadec-9-enyl] 2-sulfanylbenzoate.
What is the SMILES notation for [(Z)-octadec-9-enyl] 2-sulfanylbenzoate?
The canonical SMILES for [(Z)-octadec-9-enyl] 2-sulfanylbenzoate is CCCCCCCC/C=C\CCCCCCCCOC(=O)c1ccccc1S.
What is the InChIKey of [(Z)-octadec-9-enyl] 2-sulfanylbenzoate?
The InChIKey is HOWHFBCKIADNKT-KTKRTIGZSA-N. The full InChI is InChI=1S/C25H40O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-27-25(26)23-20-17-18-21-24(23)28/h9-10,17-18,20-21,28H,2-8,11-16,19,22H2,1H3/b10-9-.
What are the key properties of [(Z)-octadec-9-enyl] 2-sulfanylbenzoate?
[(Z)-octadec-9-enyl] 2-sulfanylbenzoate has a molecular weight of 404.66 g/mol, XLogP of 8.17, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-octadec-9-enyl] 2-sulfanylbenzoate is sourced from PubChem (CID 70399691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).