(3R)-2-methylidene-3-thiophen-2-ylbutanal

C9H10OS — CID 125486336

IUPAC(3R)-2-methylidene-3-thiophen-2-ylbutanal
SMILESC=C(C=O)[C@@H](C)c1cccs1
InChIInChI=1S/C9H10OS/c1-7(6-10)8(2)9-4-3-5-11-9/h3-6,8H,1H2,2H3/t8-/m1/s1
InChIKeyPKNWVOFDXQKEFH-MRVPVSSYSA-N
MW166.24 g/mol
LogP2.61
Rot. Bonds3

About (3R)-2-methylidene-3-thiophen-2-ylbutanal

(3R)-2-methylidene-3-thiophen-2-ylbutanal (PubChem CID 125486336) has the molecular formula C9H10OS and a molecular weight of 166.24 g/mol. Its IUPAC name is (3R)-2-methylidene-3-thiophen-2-ylbutanal.

Molecular Properties

Compound Name(3R)-2-methylidene-3-thiophen-2-ylbutanal
PubChem CID125486336
Molecular FormulaC9H10OS
Molecular Weight166.24 g/mol
Exact Mass166.05
IUPAC Name(3R)-2-methylidene-3-thiophen-2-ylbutanal
SMILESC=C(C=O)[C@@H](C)c1cccs1
InChIInChI=1S/C9H10OS/c1-7(6-10)8(2)9-4-3-5-11-9/h3-6,8H,1H2,2H3/t8-/m1/s1
InChIKeyPKNWVOFDXQKEFH-MRVPVSSYSA-N
XLogP2.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.24
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-thiophen-2-ylpropanoate
CID 12819459
2-propan-2-ylthiophene
CID 178128598
(1R,2S)-2-methyl-1-thiophen-2-ylbut-3-en-1-ol
CID 11651207
2-bromo-N-[(1R)-1-thiophen-2-ylethyl]prop-2-en-1-amine
CID 81408877
tert-butyl 2-thiophen-2-ylpropanoate
CID 66337067
N-[(1R)-1-thiophen-2-ylethyl]prop-2-enamide
CID 81408740
N-methyl-N-(1-thiophen-2-ylethyl)formamide
CID 64990731
(2E)-3-methyl-2-(thiophen-2-ylmethylidene)but-3-enal
CID 10749828
1,2-dithiophen-2-ylethane-1,2-diol
CID 11128014
1,3-bis(2-methyl-1-thiophen-2-ylpropyl)urea
CID 47023834
2-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]prop-2-enoic acid
CID 103257806
1-hydroxy-1-thiophen-2-ylpropan-2-one
CID 15048018

Frequently Asked Questions

What is the IUPAC name of (3R)-2-methylidene-3-thiophen-2-ylbutanal?
The IUPAC name of (3R)-2-methylidene-3-thiophen-2-ylbutanal (CID 125486336) is (3R)-2-methylidene-3-thiophen-2-ylbutanal.
What is the SMILES notation for (3R)-2-methylidene-3-thiophen-2-ylbutanal?
The canonical SMILES for (3R)-2-methylidene-3-thiophen-2-ylbutanal is C=C(C=O)[C@@H](C)c1cccs1.
What is the InChIKey of (3R)-2-methylidene-3-thiophen-2-ylbutanal?
The InChIKey is PKNWVOFDXQKEFH-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H10OS/c1-7(6-10)8(2)9-4-3-5-11-9/h3-6,8H,1H2,2H3/t8-/m1/s1.
What are the key properties of (3R)-2-methylidene-3-thiophen-2-ylbutanal?
(3R)-2-methylidene-3-thiophen-2-ylbutanal has a molecular weight of 166.24 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-methylidene-3-thiophen-2-ylbutanal is sourced from PubChem (CID 125486336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).