2-methyl-4-thiophen-3-ylbutanal

C9H12OS — CID 64664525

IUPAC2-methyl-4-thiophen-3-ylbutanal
SMILESCC(C=O)CCc1ccsc1
InChIInChI=1S/C9H12OS/c1-8(6-10)2-3-9-4-5-11-7-9/h4-8H,2-3H2,1H3
InChIKeyGMPITBWZLYZKDR-UHFFFAOYSA-N
MW168.26 g/mol
LogP2.52
Rot. Bonds4

About 2-methyl-4-thiophen-3-ylbutanal

2-methyl-4-thiophen-3-ylbutanal (PubChem CID 64664525) has the molecular formula C9H12OS and a molecular weight of 168.26 g/mol. Its IUPAC name is 2-methyl-4-thiophen-3-ylbutanal.

Molecular Properties

Compound Name2-methyl-4-thiophen-3-ylbutanal
PubChem CID64664525
Molecular FormulaC9H12OS
Molecular Weight168.26 g/mol
Exact Mass168.06
IUPAC Name2-methyl-4-thiophen-3-ylbutanal
SMILESCC(C=O)CCc1ccsc1
InChIInChI=1S/C9H12OS/c1-8(6-10)2-3-9-4-5-11-7-9/h4-8H,2-3H2,1H3
InChIKeyGMPITBWZLYZKDR-UHFFFAOYSA-N
XLogP2.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-(4-propan-2-ylphenyl)butanal
CID 64665585
5-methyl-1-thiophen-3-ylhexane-3,4-diol
CID 103456568
3-[4-chloro-3-(chloromethyl)butyl]thiophene
CID 79448287
1-propan-2-ylsulfanyl-4-thiophen-3-ylbutan-2-amine
CID 65131707
3-(5-bromohexyl)thiophene
CID 64506689
3,3-dimethyl-N-propyl-2-(2-thiophen-3-ylethyl)butan-1-amine
CID 83139408
4-[3-(2-thiophen-3-ylethylamino)butyl]phenol
CID 61475292
3-(propan-2-yloxymethyl)thiophene
CID 146745191
5-methyl-1-thiophen-3-ylheptan-3-ol
CID 115798340
4-methyl-1-thiophen-3-ylheptan-3-one
CID 114972135
5-thiophen-3-ylpentanal
CID 15807672
2-amino-4-thiophen-3-ylbutanoic acid
CID 18951372

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-thiophen-3-ylbutanal?
The IUPAC name of 2-methyl-4-thiophen-3-ylbutanal (CID 64664525) is 2-methyl-4-thiophen-3-ylbutanal.
What is the SMILES notation for 2-methyl-4-thiophen-3-ylbutanal?
The canonical SMILES for 2-methyl-4-thiophen-3-ylbutanal is CC(C=O)CCc1ccsc1.
What is the InChIKey of 2-methyl-4-thiophen-3-ylbutanal?
The InChIKey is GMPITBWZLYZKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS/c1-8(6-10)2-3-9-4-5-11-7-9/h4-8H,2-3H2,1H3.
What are the key properties of 2-methyl-4-thiophen-3-ylbutanal?
2-methyl-4-thiophen-3-ylbutanal has a molecular weight of 168.26 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-thiophen-3-ylbutanal is sourced from PubChem (CID 64664525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).