2,3-diethyl-2-sulfanyloctadec-9-enoic acid

C22H42O2S — CID 173455742

IUPAC2,3-diethyl-2-sulfanyloctadec-9-enoic acid
SMILESCCCCCCCCC=CCCCCCC(CC)C(S)(CC)C(=O)O
InChIInChI=1S/C22H42O2S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20(5-2)22(25,6-3)21(23)24/h13-14,20,25H,4-12,15-19H2,1-3H3,(H,23,24)
InChIKeyDBXWSXXLVIPNNN-UHFFFAOYSA-N
MW370.64 g/mol
LogP7.43
Rot. Bonds17

About 2,3-diethyl-2-sulfanyloctadec-9-enoic acid

2,3-diethyl-2-sulfanyloctadec-9-enoic acid (PubChem CID 173455742) has the molecular formula C22H42O2S and a molecular weight of 370.64 g/mol. Its IUPAC name is 2,3-diethyl-2-sulfanyloctadec-9-enoic acid.

Molecular Properties

Compound Name2,3-diethyl-2-sulfanyloctadec-9-enoic acid
PubChem CID173455742
Molecular FormulaC22H42O2S
Molecular Weight370.64 g/mol
Exact Mass370.29
IUPAC Name2,3-diethyl-2-sulfanyloctadec-9-enoic acid
SMILESCCCCCCCCC=CCCCCCC(CC)C(S)(CC)C(=O)O
InChIInChI=1S/C22H42O2S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20(5-2)22(25,6-3)21(23)24/h13-14,20,25H,4-12,15-19H2,1-3H3,(H,23,24)
InChIKeyDBXWSXXLVIPNNN-UHFFFAOYSA-N
XLogP7.43
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.64
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2,3-diethyl-2-sulfanyloctadec-9-enoic acid 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-[(Z)-heptadec-10-enyl]propanedioic acid
CID 174772234
2-hexadec-7-enylpropanedioic acid
CID 173063889
2-[(Z)-hexadec-7-enyl]propanedioic acid
CID 87263289
carbonic acid;(Z)-octadec-9-ene
CID 87599003
2-icos-11-enyltetracos-15-enoic acid
CID 54547643
(Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid
CID 87920196
2-[(Z)-tetradec-7-enyl]icosanoic acid
CID 56844148
(Z)-2,2,3-tris(hydroxymethyl)tetradec-9-enoic acid
CID 88831082
propane-1,2,3-triol;(Z)-2,2,3-tri(tetradecyl)octadec-9-enoic acid
CID 175217551
3-methyloctadec-9-enoic acid
CID 57233638
(E)-2-propan-2-yloctadec-9-enoic acid
CID 21159543
(Z)-3-hydroxyhexadec-10-enoic acid
CID 164665006

Frequently Asked Questions

What is the IUPAC name of 2,3-diethyl-2-sulfanyloctadec-9-enoic acid?
The IUPAC name of 2,3-diethyl-2-sulfanyloctadec-9-enoic acid (CID 173455742) is 2,3-diethyl-2-sulfanyloctadec-9-enoic acid.
What is the SMILES notation for 2,3-diethyl-2-sulfanyloctadec-9-enoic acid?
The canonical SMILES for 2,3-diethyl-2-sulfanyloctadec-9-enoic acid is CCCCCCCCC=CCCCCCC(CC)C(S)(CC)C(=O)O.
What is the InChIKey of 2,3-diethyl-2-sulfanyloctadec-9-enoic acid?
The InChIKey is DBXWSXXLVIPNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O2S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20(5-2)22(25,6-3)21(23)24/h13-14,20,25H,4-12,15-19H2,1-3H3,(H,23,24).
What are the key properties of 2,3-diethyl-2-sulfanyloctadec-9-enoic acid?
2,3-diethyl-2-sulfanyloctadec-9-enoic acid has a molecular weight of 370.64 g/mol, XLogP of 7.43, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diethyl-2-sulfanyloctadec-9-enoic acid is sourced from PubChem (CID 173455742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).