2-[10-(thiiran-2-yl)dec-1-enyl]benzoic acid

C19H26O2S — CID 173220585

IUPAC2-[10-(thiiran-2-yl)dec-1-enyl]benzoic acid
SMILESO=C(O)c1ccccc1C=CCCCCCCCCC1CS1
InChIInChI=1S/C19H26O2S/c20-19(21)18-14-10-9-12-16(18)11-7-5-3-1-2-4-6-8-13-17-15-22-17/h7,9-12,14,17H,1-6,8,13,15H2,(H,20,21)
InChIKeyHAPKVGZOQLGCQY-UHFFFAOYSA-N
MW318.48 g/mol
LogP5.63
Rot. Bonds11

About 2-[10-(thiiran-2-yl)dec-1-enyl]benzoic acid

2-[10-(thiiran-2-yl)dec-1-enyl]benzoic acid (PubChem CID 173220585) has the molecular formula C19H26O2S and a molecular weight of 318.48 g/mol. Its IUPAC name is 2-[10-(thiiran-2-yl)dec-1-enyl]benzoic acid.

Molecular Properties

Compound Name2-[10-(thiiran-2-yl)dec-1-enyl]benzoic acid
PubChem CID173220585
Molecular FormulaC19H26O2S
Molecular Weight318.48 g/mol
Exact Mass318.17
IUPAC Name2-[10-(thiiran-2-yl)dec-1-enyl]benzoic acid
SMILESO=C(O)c1ccccc1C=CCCCCCCCCC1CS1
InChIInChI=1S/C19H26O2S/c20-19(21)18-14-10-9-12-16(18)11-7-5-3-1-2-4-6-8-13-17-15-22-17/h7,9-12,14,17H,1-6,8,13,15H2,(H,20,21)
InChIKeyHAPKVGZOQLGCQY-UHFFFAOYSA-N
XLogP5.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.48
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[10-(thiiran-2-yl)dec-1-enyl]benzoic 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-hept-1-enylbenzoic acid
CID 70379014
2-but-1-enylbenzoic acid
CID 66860810
1-[2-[(E)-dec-1-enyl]phenyl]ethanone
CID 11108026
2-[3-(methylamino)prop-1-enyl]benzoic acid
CID 169473456
2-(thiiran-2-ylmethyl)benzoic acid
CID 142661852
(E)-19-(2-hydroxyphenyl)nonadec-18-enoic acid
CID 58721548
ethyl 2-hexadec-1-enylbenzoate
CID 57037855
2-[3-(4,4-dimethyl-2,3-dihydrothiochromen-2-yl)prop-1-enyl]benzoic acid
CID 54255576
methyl-[2-[(E)-tridec-1-enyl]phenyl]carbamic acid
CID 175027963
2-[2-(2-bromophenyl)ethenyl]benzoic acid
CID 54475842
2-[(1E)-buta-1,3-dienyl]benzoic acid
CID 20520746
2-[[2-(4-chlorobut-1-enyl)benzoyl]amino]acetic acid
CID 170500261

Frequently Asked Questions

What is the IUPAC name of 2-[10-(thiiran-2-yl)dec-1-enyl]benzoic acid?
The IUPAC name of 2-[10-(thiiran-2-yl)dec-1-enyl]benzoic acid (CID 173220585) is 2-[10-(thiiran-2-yl)dec-1-enyl]benzoic acid.
What is the SMILES notation for 2-[10-(thiiran-2-yl)dec-1-enyl]benzoic acid?
The canonical SMILES for 2-[10-(thiiran-2-yl)dec-1-enyl]benzoic acid is O=C(O)c1ccccc1C=CCCCCCCCCC1CS1.
What is the InChIKey of 2-[10-(thiiran-2-yl)dec-1-enyl]benzoic acid?
The InChIKey is HAPKVGZOQLGCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O2S/c20-19(21)18-14-10-9-12-16(18)11-7-5-3-1-2-4-6-8-13-17-15-22-17/h7,9-12,14,17H,1-6,8,13,15H2,(H,20,21).
What are the key properties of 2-[10-(thiiran-2-yl)dec-1-enyl]benzoic acid?
2-[10-(thiiran-2-yl)dec-1-enyl]benzoic acid has a molecular weight of 318.48 g/mol, XLogP of 5.63, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(thiiran-2-yl)dec-1-enyl]benzoic acid is sourced from PubChem (CID 173220585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).