3-(2-butylsulfanyl-5-methylthiophen-3-yl)-5-methylthiophene-2-carbaldehyde

C15H18OS3 — CID 101494750

IUPAC3-(2-butylsulfanyl-5-methylthiophen-3-yl)-5-methylthiophene-2-carbaldehyde
SMILESCCCCSc1sc(C)cc1-c1cc(C)sc1C=O
InChIInChI=1S/C15H18OS3/c1-4-5-6-17-15-13(8-11(3)19-15)12-7-10(2)18-14(12)9-16/h7-9H,4-6H2,1-3H3
InChIKeyDCWQVPUXWQZTIR-UHFFFAOYSA-N
MW310.51 g/mol
LogP5.80
Rot. Bonds6

About 3-(2-butylsulfanyl-5-methylthiophen-3-yl)-5-methylthiophene-2-carbaldehyde

3-(2-butylsulfanyl-5-methylthiophen-3-yl)-5-methylthiophene-2-carbaldehyde (PubChem CID 101494750) has the molecular formula C15H18OS3 and a molecular weight of 310.51 g/mol. Its IUPAC name is 3-(2-butylsulfanyl-5-methylthiophen-3-yl)-5-methylthiophene-2-carbaldehyde.

Molecular Properties

Compound Name3-(2-butylsulfanyl-5-methylthiophen-3-yl)-5-methylthiophene-2-carbaldehyde
PubChem CID101494750
Molecular FormulaC15H18OS3
Molecular Weight310.51 g/mol
Exact Mass310.05
IUPAC Name3-(2-butylsulfanyl-5-methylthiophen-3-yl)-5-methylthiophene-2-carbaldehyde
SMILESCCCCSc1sc(C)cc1-c1cc(C)sc1C=O
InChIInChI=1S/C15H18OS3/c1-4-5-6-17-15-13(8-11(3)19-15)12-7-10(2)18-14(12)9-16/h7-9H,4-6H2,1-3H3
InChIKeyDCWQVPUXWQZTIR-UHFFFAOYSA-N
XLogP5.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.51
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2-butylsulfanyl-5-methylthiophen-3-yl)-5-methylthiophene-2-carbaldehyde 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

5-butyl-3-methylthiophene-2-carbaldehyde
CID 118228968
3-[2-(2-formyl-5-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde
CID 132566725
(E)-3-(3,4-dibutyl-5-butylsulfanylthiophen-2-yl)prop-2-enal
CID 11724727
(2E,4E,6E)-7-(3,4-dibutyl-5-butylsulfanylthiophen-2-yl)hepta-2,4,6-trienal
CID 10475525
5-decylsulfanylthiophene-2-carbaldehyde
CID 10469146
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
4-dodecylsulfanylbenzaldehyde
CID 54048765
4-bromo-2-hexylsulfanyl-5-methylbenzaldehyde
CID 88980764
3-decylsulfanylbenzaldehyde
CID 66356420
3-heptylsulfanylbenzaldehyde
CID 66355979
2-dodecylsulfanyl-6-methylthieno[2,3-d][1,3]oxazin-4-one
CID 10177024
4-methyl-5-nonylsulfanyl-1,3-thiazol-2-amine
CID 43129559

Frequently Asked Questions

What is the IUPAC name of 3-(2-butylsulfanyl-5-methylthiophen-3-yl)-5-methylthiophene-2-carbaldehyde?
The IUPAC name of 3-(2-butylsulfanyl-5-methylthiophen-3-yl)-5-methylthiophene-2-carbaldehyde (CID 101494750) is 3-(2-butylsulfanyl-5-methylthiophen-3-yl)-5-methylthiophene-2-carbaldehyde.
What is the SMILES notation for 3-(2-butylsulfanyl-5-methylthiophen-3-yl)-5-methylthiophene-2-carbaldehyde?
The canonical SMILES for 3-(2-butylsulfanyl-5-methylthiophen-3-yl)-5-methylthiophene-2-carbaldehyde is CCCCSc1sc(C)cc1-c1cc(C)sc1C=O.
What is the InChIKey of 3-(2-butylsulfanyl-5-methylthiophen-3-yl)-5-methylthiophene-2-carbaldehyde?
The InChIKey is DCWQVPUXWQZTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18OS3/c1-4-5-6-17-15-13(8-11(3)19-15)12-7-10(2)18-14(12)9-16/h7-9H,4-6H2,1-3H3.
What are the key properties of 3-(2-butylsulfanyl-5-methylthiophen-3-yl)-5-methylthiophene-2-carbaldehyde?
3-(2-butylsulfanyl-5-methylthiophen-3-yl)-5-methylthiophene-2-carbaldehyde has a molecular weight of 310.51 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butylsulfanyl-5-methylthiophen-3-yl)-5-methylthiophene-2-carbaldehyde is sourced from PubChem (CID 101494750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).