(E)-3-(3,4-dibutyl-5-butylsulfanylthiophen-2-yl)prop-2-enal

C19H30OS2 — CID 11724727

IUPAC(E)-3-(3,4-dibutyl-5-butylsulfanylthiophen-2-yl)prop-2-enal
SMILESCCCCSc1sc(/C=C/C=O)c(CCCC)c1CCCC
InChIInChI=1S/C19H30OS2/c1-4-7-11-16-17(12-8-5-2)19(21-15-9-6-3)22-18(16)13-10-14-20/h10,13-14H,4-9,11-12,15H2,1-3H3/b13-10+
InChIKeyTVOGLLWUNRSMLI-JLHYYAGUSA-N
MW338.58 g/mol
LogP6.54
Rot. Bonds12

About (E)-3-(3,4-dibutyl-5-butylsulfanylthiophen-2-yl)prop-2-enal

(E)-3-(3,4-dibutyl-5-butylsulfanylthiophen-2-yl)prop-2-enal (PubChem CID 11724727) has the molecular formula C19H30OS2 and a molecular weight of 338.58 g/mol. Its IUPAC name is (E)-3-(3,4-dibutyl-5-butylsulfanylthiophen-2-yl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(3,4-dibutyl-5-butylsulfanylthiophen-2-yl)prop-2-enal
PubChem CID11724727
Molecular FormulaC19H30OS2
Molecular Weight338.58 g/mol
Exact Mass338.17
IUPAC Name(E)-3-(3,4-dibutyl-5-butylsulfanylthiophen-2-yl)prop-2-enal
SMILESCCCCSc1sc(/C=C/C=O)c(CCCC)c1CCCC
InChIInChI=1S/C19H30OS2/c1-4-7-11-16-17(12-8-5-2)19(21-15-9-6-3)22-18(16)13-10-14-20/h10,13-14H,4-9,11-12,15H2,1-3H3/b13-10+
InChIKeyTVOGLLWUNRSMLI-JLHYYAGUSA-N
XLogP6.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.58
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(3,4-dibutyl-5-butylsulfanylthiophen-2-yl)prop-2-enal 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

(2E,4E,6E)-7-(3,4-dibutyl-5-butylsulfanylthiophen-2-yl)hepta-2,4,6-trienal
CID 10475525
3,4-dibutyl-2-butylsulfanyl-5-[(1E,3E,5E,7E,9E,11E)-12-(3,4-dibutyl-5-butylsulfanylthiophen-2-yl)dodeca-1,3,5,7,9,11-hexaenyl]thiophene
CID 10010113
3-(2-butylsulfanyl-5-methylthiophen-3-yl)-5-methylthiophene-2-carbaldehyde
CID 101494750
5-butyl-3-methylthiophene-2-carbaldehyde
CID 118228968
4-methyl-5-nonylsulfanyl-1,3-thiazol-2-amine
CID 43129559
5-hexylsulfanyl-4-methyl-1,3-thiazol-2-amine
CID 29006653
(E)-3-(4-butylthiophen-3-yl)prop-2-enal
CID 10702998
3-(4-butylphenyl)prop-2-enal
CID 20981088
1,2,3,4,5,6-hexabutylbenzene
CID 12586860
3-(2-hexylthiophen-3-yl)prop-2-enal
CID 173172239
3-bromo-4-decyl-2,5-bis[(E)-prop-1-enyl]thiophene
CID 177415002
5-decylsulfanylthiophene-2-carbaldehyde
CID 10469146

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dibutyl-5-butylsulfanylthiophen-2-yl)prop-2-enal?
The IUPAC name of (E)-3-(3,4-dibutyl-5-butylsulfanylthiophen-2-yl)prop-2-enal (CID 11724727) is (E)-3-(3,4-dibutyl-5-butylsulfanylthiophen-2-yl)prop-2-enal.
What is the SMILES notation for (E)-3-(3,4-dibutyl-5-butylsulfanylthiophen-2-yl)prop-2-enal?
The canonical SMILES for (E)-3-(3,4-dibutyl-5-butylsulfanylthiophen-2-yl)prop-2-enal is CCCCSc1sc(/C=C/C=O)c(CCCC)c1CCCC.
What is the InChIKey of (E)-3-(3,4-dibutyl-5-butylsulfanylthiophen-2-yl)prop-2-enal?
The InChIKey is TVOGLLWUNRSMLI-JLHYYAGUSA-N. The full InChI is InChI=1S/C19H30OS2/c1-4-7-11-16-17(12-8-5-2)19(21-15-9-6-3)22-18(16)13-10-14-20/h10,13-14H,4-9,11-12,15H2,1-3H3/b13-10+.
What are the key properties of (E)-3-(3,4-dibutyl-5-butylsulfanylthiophen-2-yl)prop-2-enal?
(E)-3-(3,4-dibutyl-5-butylsulfanylthiophen-2-yl)prop-2-enal has a molecular weight of 338.58 g/mol, XLogP of 6.54, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dibutyl-5-butylsulfanylthiophen-2-yl)prop-2-enal is sourced from PubChem (CID 11724727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).