ethyl 3,4-dihydro-2H-thiopyran-3-carboxylate

C8H12O2S — CID 14223555

IUPACethyl 3,4-dihydro-2H-thiopyran-3-carboxylate
SMILESCCOC(=O)C1CC=CSC1
InChIInChI=1S/C8H12O2S/c1-2-10-8(9)7-4-3-5-11-6-7/h3,5,7H,2,4,6H2,1H3
InChIKeyUALNDXRGMLLSFL-UHFFFAOYSA-N
MW172.25 g/mol
LogP1.82
Rot. Bonds2

About ethyl 3,4-dihydro-2H-thiopyran-3-carboxylate

ethyl 3,4-dihydro-2H-thiopyran-3-carboxylate (PubChem CID 14223555) has the molecular formula C8H12O2S and a molecular weight of 172.25 g/mol. Its IUPAC name is ethyl 3,4-dihydro-2H-thiopyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 3,4-dihydro-2H-thiopyran-3-carboxylate
PubChem CID14223555
Molecular FormulaC8H12O2S
Molecular Weight172.25 g/mol
Exact Mass172.06
IUPAC Nameethyl 3,4-dihydro-2H-thiopyran-3-carboxylate
SMILESCCOC(=O)C1CC=CSC1
InChIInChI=1S/C8H12O2S/c1-2-10-8(9)7-4-3-5-11-6-7/h3,5,7H,2,4,6H2,1H3
InChIKeyUALNDXRGMLLSFL-UHFFFAOYSA-N
XLogP1.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Thiabicyclo(3.1.0)hex-3-ene-6-carboxylic acid, ethyl ester, (1R,5R,6S)-rel-
CID 46901652
(1R,5R,6S)-Ethyl 2-thia-bicyclo[3.1.0]hex-3-ene-6-carboxylate
CID 10678744
4-Pentenoic acid, 2-(methylthio)-, ethyl ester
CID 10954024
ethyl 3,4-dihydro-2H-thiopyran-2-carboxylate
CID 14223554
Ethyl 2-ethylsulfanyl-3-methylpent-4-enoate
CID 24974599
ethyl 2,2-dimethyl-3H-thiophene-3-carboxylate
CID 85875829
1,3-Oxathiolan-5-one, 2-(1,1-dimethylethyl)-4-methyl-4-(2-propenyl)-
CID 547710
(3R,5R)-5-propan-2-yl-3-prop-2-enyl-1,4-oxathian-2-one
CID 642770
Ethyl 2,3-dihydrothiophene-2-carboxylate
CID 18707249
Isobutyl-4-(Allylthio)Butyrate
CID 20143886
Ethyl 3-methylidene-2-prop-2-enyl-1,4-dithiane-2-carboxylate
CID 20313071
ethyl (1S,5S,6S)-2-thiabicyclo[3.1.0]hex-3-ene-6-carboxylate
CID 58544245

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dihydro-2H-thiopyran-3-carboxylate?
The IUPAC name of ethyl 3,4-dihydro-2H-thiopyran-3-carboxylate (CID 14223555) is ethyl 3,4-dihydro-2H-thiopyran-3-carboxylate.
What is the SMILES notation for ethyl 3,4-dihydro-2H-thiopyran-3-carboxylate?
The canonical SMILES for ethyl 3,4-dihydro-2H-thiopyran-3-carboxylate is CCOC(=O)C1CC=CSC1.
What is the InChIKey of ethyl 3,4-dihydro-2H-thiopyran-3-carboxylate?
The InChIKey is UALNDXRGMLLSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2S/c1-2-10-8(9)7-4-3-5-11-6-7/h3,5,7H,2,4,6H2,1H3.
What are the key properties of ethyl 3,4-dihydro-2H-thiopyran-3-carboxylate?
ethyl 3,4-dihydro-2H-thiopyran-3-carboxylate has a molecular weight of 172.25 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dihydro-2H-thiopyran-3-carboxylate is sourced from PubChem (CID 14223555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).