methyl (3S)-2,2-dimethyl-3-thiophen-2-ylpent-4-enoate

C12H16O2S — CID 134968899

IUPACmethyl (3S)-2,2-dimethyl-3-thiophen-2-ylpent-4-enoate
SMILESC=C[C@H](c1cccs1)C(C)(C)C(=O)OC
InChIInChI=1S/C12H16O2S/c1-5-9(10-7-6-8-15-10)12(2,3)11(13)14-4/h5-9H,1H2,2-4H3/t9-/m1/s1
InChIKeyMOIWKVDEGYLYRV-SECBINFHSA-N
MW224.32 g/mol
LogP3.22
Rot. Bonds4

About methyl (3S)-2,2-dimethyl-3-thiophen-2-ylpent-4-enoate

methyl (3S)-2,2-dimethyl-3-thiophen-2-ylpent-4-enoate (PubChem CID 134968899) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is methyl (3S)-2,2-dimethyl-3-thiophen-2-ylpent-4-enoate.

Molecular Properties

Compound Namemethyl (3S)-2,2-dimethyl-3-thiophen-2-ylpent-4-enoate
PubChem CID134968899
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Namemethyl (3S)-2,2-dimethyl-3-thiophen-2-ylpent-4-enoate
SMILESC=C[C@H](c1cccs1)C(C)(C)C(=O)OC
InChIInChI=1S/C12H16O2S/c1-5-9(10-7-6-8-15-10)12(2,3)11(13)14-4/h5-9H,1H2,2-4H3/t9-/m1/s1
InChIKeyMOIWKVDEGYLYRV-SECBINFHSA-N
XLogP3.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

RP 66153
CID 132425
Idph 8261
CID 130978
4-(2-Thienyl)butanoic acid methyl ester
CID 140766
1-(Thiophen-2-yl)cyclohexane-1-carboxylic acid
CID 820724
4-(3-Methylthiophen-2-yl)butanoic acid
CID 23434076
Methyl 3-(thiophen-2-yl)propanoate
CID 566367
Ethyl 4-(thiophen-2-yl)butanoate
CID 10330368
Ethyl 2-carboxy-3-(2-thienyl)propionate
CID 14952883
Dimethyl 2-(thiophen-2-ylmethyl)malonate
CID 14425092
3-(4-Methylthiophen-2-yl)propanoic acid
CID 19938688
Ethyl 2-methyl-2-(thiophen-2-yl)propanoate
CID 21099804
2-Methyl-2-(5-methylthiophen-2-yl)propanoic acid
CID 23032468

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2,2-dimethyl-3-thiophen-2-ylpent-4-enoate?
The IUPAC name of methyl (3S)-2,2-dimethyl-3-thiophen-2-ylpent-4-enoate (CID 134968899) is methyl (3S)-2,2-dimethyl-3-thiophen-2-ylpent-4-enoate.
What is the SMILES notation for methyl (3S)-2,2-dimethyl-3-thiophen-2-ylpent-4-enoate?
The canonical SMILES for methyl (3S)-2,2-dimethyl-3-thiophen-2-ylpent-4-enoate is C=C[C@H](c1cccs1)C(C)(C)C(=O)OC.
What is the InChIKey of methyl (3S)-2,2-dimethyl-3-thiophen-2-ylpent-4-enoate?
The InChIKey is MOIWKVDEGYLYRV-SECBINFHSA-N. The full InChI is InChI=1S/C12H16O2S/c1-5-9(10-7-6-8-15-10)12(2,3)11(13)14-4/h5-9H,1H2,2-4H3/t9-/m1/s1.
What are the key properties of methyl (3S)-2,2-dimethyl-3-thiophen-2-ylpent-4-enoate?
methyl (3S)-2,2-dimethyl-3-thiophen-2-ylpent-4-enoate has a molecular weight of 224.32 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2,2-dimethyl-3-thiophen-2-ylpent-4-enoate is sourced from PubChem (CID 134968899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).