benzyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate

C29H36O2S — CID 25188229

IUPACbenzyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate
SMILESCC(=CCC/C(=C/CC/C(=C/CSC1=CC=CC=C1C(=O)OCC2=CC=CC=C2)/C)/C)C
InChIInChI=1S/C29H36O2S/c1-23(2)12-10-13-24(3)14-11-15-25(4)20-21-32-28-19-9-8-18-27(28)29(30)31-22-26-16-6-5-7-17-26/h5-9,12,14,16-20H,10-11,13,15,21-22H2,1-4H3/b24-14+,25-20+
InChIKeyQFZPEVVEVPCUQT-JYPYDPOKSA-N
MW448.70 g/mol
LogP9.00
Rot. Bonds13

About benzyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate

benzyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate (PubChem CID 25188229) has the molecular formula C29H36O2S and a molecular weight of 448.70 g/mol. Its IUPAC name is benzyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate.

Molecular Properties

Compound Namebenzyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate
PubChem CID25188229
Molecular FormulaC29H36O2S
Molecular Weight448.70 g/mol
Exact Mass448.24
IUPAC Namebenzyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate
SMILESCC(=CCC/C(=C/CC/C(=C/CSC1=CC=CC=C1C(=O)OCC2=CC=CC=C2)/C)/C)C
InChIInChI=1S/C29H36O2S/c1-23(2)12-10-13-24(3)14-11-15-25(4)20-21-32-28-19-9-8-18-27(28)29(30)31-22-26-16-6-5-7-17-26/h5-9,12,14,16-20H,10-11,13,15,21-22H2,1-4H3/b24-14+,25-20+
InChIKeyQFZPEVVEVPCUQT-JYPYDPOKSA-N
XLogP9.00
TPSA51.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms32
Complexity636

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.70
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate with MolForge

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Related Compounds

Salirasib
CID 5469318
2-(Phenylthio)benzoic acid
CID 15210
2-(Benzylsulfanyl)benzoic acid
CID 264182
Benzoic acid, 2-(methylthio)-, methyl ester
CID 279586
C-3-substituted Pyran-2-one 7
CID 54681416
Benzoic acid, 2-mercapto-, methyl ester
CID 21009
2-(Propylsulfanyl)benzoic acid
CID 265125
2-(Isopropylthio)benzoic acid
CID 4777955
Methyl 4-(methylthio)benzoate
CID 123201
2-(3,7,11-Trimethyldodeca-2,6,10-trienylsulfanyl)benzoic acid
CID 389644
4-[(E)-2-(4,4-Dimethyl-thiochroman-6-yl)-propenyl]-benzoic acid methyl ester
CID 10545954
2-(2-Thienyl)-4H-3,1-benzoxathiin-4-one
CID 348051

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate?
The IUPAC name of benzyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate (CID 25188229) is benzyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate.
What is the SMILES notation for benzyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate?
The canonical SMILES for benzyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate is CC(=CCC/C(=C/CC/C(=C/CSC1=CC=CC=C1C(=O)OCC2=CC=CC=C2)/C)/C)C.
What is the InChIKey of benzyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate?
The InChIKey is QFZPEVVEVPCUQT-JYPYDPOKSA-N. The full InChI is InChI=1S/C29H36O2S/c1-23(2)12-10-13-24(3)14-11-15-25(4)20-21-32-28-19-9-8-18-27(28)29(30)31-22-26-16-6-5-7-17-26/h5-9,12,14,16-20H,10-11,13,15,21-22H2,1-4H3/b24-14+,25-20+.
What are the key properties of benzyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate?
benzyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate has a molecular weight of 448.70 g/mol, XLogP of 9.00, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate is sourced from PubChem (CID 25188229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).