(2S)-2-methyl-5-oxo-2-thiophen-2-ylhexanal

C11H14O2S — CID 122368701

IUPAC(2S)-2-methyl-5-oxo-2-thiophen-2-ylhexanal
SMILESCC(=O)CC[C@@](C)(C=O)c1cccs1
InChIInChI=1S/C11H14O2S/c1-9(13)5-6-11(2,8-12)10-4-3-7-14-10/h3-4,7-8H,5-6H2,1-2H3/t11-/m0/s1
InChIKeyYGUUANWFBIVKTP-NSHDSACASA-N
MW210.30 g/mol
LogP2.57
Rot. Bonds5

About (2S)-2-methyl-5-oxo-2-thiophen-2-ylhexanal

(2S)-2-methyl-5-oxo-2-thiophen-2-ylhexanal (PubChem CID 122368701) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is (2S)-2-methyl-5-oxo-2-thiophen-2-ylhexanal.

Molecular Properties

Compound Name(2S)-2-methyl-5-oxo-2-thiophen-2-ylhexanal
PubChem CID122368701
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Name(2S)-2-methyl-5-oxo-2-thiophen-2-ylhexanal
SMILESCC(=O)CC[C@@](C)(C=O)c1cccs1
InChIInChI=1S/C11H14O2S/c1-9(13)5-6-11(2,8-12)10-4-3-7-14-10/h3-4,7-8H,5-6H2,1-2H3/t11-/m0/s1
InChIKeyYGUUANWFBIVKTP-NSHDSACASA-N
XLogP2.57
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxy-1,1-dithiophen-2-ylpropan-2-one
CID 23553455
(2S)-2-amino-2-thiophen-2-ylpropanal
CID 57139639
2-tert-butylthiophene;oxaldehyde
CID 175171370
(E)-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]but-2-enoic acid
CID 103257592
2-methyl-2-thiophen-2-ylpropanoic acid;hydrochloride
CID 67842906
3-amino-3-thiophen-2-ylbutanoic acid
CID 55270951
1-thiophen-2-ylpentane-1,4-dione
CID 2741853
2,5-dimethyl-5-thiophen-2-ylhexan-2-ol
CID 18466748
2-hydroxy-2,2-dithiophen-2-ylacetic acid;hydrate
CID 141178133
ethyl 2-methyl-2-thiophen-2-ylpropanoate
CID 21099804
bromomethane;2-hydroxy-2,2-dithiophen-2-ylacetate
CID 19968462
N-(2-hydroxy-2-thiophen-2-ylpropyl)pentanamide
CID 90499744

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-5-oxo-2-thiophen-2-ylhexanal?
The IUPAC name of (2S)-2-methyl-5-oxo-2-thiophen-2-ylhexanal (CID 122368701) is (2S)-2-methyl-5-oxo-2-thiophen-2-ylhexanal.
What is the SMILES notation for (2S)-2-methyl-5-oxo-2-thiophen-2-ylhexanal?
The canonical SMILES for (2S)-2-methyl-5-oxo-2-thiophen-2-ylhexanal is CC(=O)CC[C@@](C)(C=O)c1cccs1.
What is the InChIKey of (2S)-2-methyl-5-oxo-2-thiophen-2-ylhexanal?
The InChIKey is YGUUANWFBIVKTP-NSHDSACASA-N. The full InChI is InChI=1S/C11H14O2S/c1-9(13)5-6-11(2,8-12)10-4-3-7-14-10/h3-4,7-8H,5-6H2,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-2-methyl-5-oxo-2-thiophen-2-ylhexanal?
(2S)-2-methyl-5-oxo-2-thiophen-2-ylhexanal has a molecular weight of 210.30 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-5-oxo-2-thiophen-2-ylhexanal is sourced from PubChem (CID 122368701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).