ethyl (1S,2S)-3,4-dimethyl-2-methylsulfanyl-1-propan-2-ylcyclopent-3-ene-1-carboxylate

C14H24O2S — CID 10634851

IUPACethyl (1S,2S)-3,4-dimethyl-2-methylsulfanyl-1-propan-2-ylcyclopent-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@]1(C(C)C)CC(C)=C(C)[C@@H]1SC
InChIInChI=1S/C14H24O2S/c1-7-16-13(15)14(9(2)3)8-10(4)11(5)12(14)17-6/h9,12H,7-8H2,1-6H3/t12-,14+/m0/s1
InChIKeyCOJVCUUGNCDUGU-GXTWGEPZSA-N
MW256.41 g/mol
LogP3.66
Rot. Bonds4

About ethyl (1S,2S)-3,4-dimethyl-2-methylsulfanyl-1-propan-2-ylcyclopent-3-ene-1-carboxylate

ethyl (1S,2S)-3,4-dimethyl-2-methylsulfanyl-1-propan-2-ylcyclopent-3-ene-1-carboxylate (PubChem CID 10634851) has the molecular formula C14H24O2S and a molecular weight of 256.41 g/mol. Its IUPAC name is ethyl (1S,2S)-3,4-dimethyl-2-methylsulfanyl-1-propan-2-ylcyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S)-3,4-dimethyl-2-methylsulfanyl-1-propan-2-ylcyclopent-3-ene-1-carboxylate
PubChem CID10634851
Molecular FormulaC14H24O2S
Molecular Weight256.41 g/mol
Exact Mass256.15
IUPAC Nameethyl (1S,2S)-3,4-dimethyl-2-methylsulfanyl-1-propan-2-ylcyclopent-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@]1(C(C)C)CC(C)=C(C)[C@@H]1SC
InChIInChI=1S/C14H24O2S/c1-7-16-13(15)14(9(2)3)8-10(4)11(5)12(14)17-6/h9,12H,7-8H2,1-6H3/t12-,14+/m0/s1
InChIKeyCOJVCUUGNCDUGU-GXTWGEPZSA-N
XLogP3.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 53.66
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

methyl (3S)-4,5-dimethyl-2-propan-2-yl-2,3-dihydrothiophene-3-carboxylate
CID 134932526
methyl (3S)-4-tert-butyl-2,2-dimethyl-3H-thiophene-3-carboxylate
CID 134996213
Ethyl 1,3,5-trimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate
CID 10846981
ethyl (1R,2S)-1,3,4-trimethyl-2-sulfanylcyclopent-3-ene-1-carboxylate
CID 10488840
2-[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylethyl acetate
CID 10492300
Ethyl 3,4-dimethyl-6-propan-2-yl-2,5-dihydrothiopyran-6-carboxylate
CID 10538145
ethyl (1S,2S)-3,4-dimethyl-1,2-bis(methylsulfanyl)cyclopent-3-ene-1-carboxylate
CID 10706493
2-[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylethyl propanoate
CID 10708210
2-[2-(2,3,3-Trimethylcyclopenten-1-yl)acetyl]sulfanylethyl propanoate
CID 10708211
(5S,9S)-7,8-dimethyl-9-methylsulfanyl-2-oxaspiro[4.4]non-7-en-1-one
CID 10751046
2-[2-(2,3,3-Trimethylcyclopenten-1-yl)acetyl]sulfanylethyl acetate
CID 10754538
ethyl (1R,2S)-1,4-dimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate
CID 10798696

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S)-3,4-dimethyl-2-methylsulfanyl-1-propan-2-ylcyclopent-3-ene-1-carboxylate?
The IUPAC name of ethyl (1S,2S)-3,4-dimethyl-2-methylsulfanyl-1-propan-2-ylcyclopent-3-ene-1-carboxylate (CID 10634851) is ethyl (1S,2S)-3,4-dimethyl-2-methylsulfanyl-1-propan-2-ylcyclopent-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,2S)-3,4-dimethyl-2-methylsulfanyl-1-propan-2-ylcyclopent-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,2S)-3,4-dimethyl-2-methylsulfanyl-1-propan-2-ylcyclopent-3-ene-1-carboxylate is CCOC(=O)[C@@]1(C(C)C)CC(C)=C(C)[C@@H]1SC.
What is the InChIKey of ethyl (1S,2S)-3,4-dimethyl-2-methylsulfanyl-1-propan-2-ylcyclopent-3-ene-1-carboxylate?
The InChIKey is COJVCUUGNCDUGU-GXTWGEPZSA-N. The full InChI is InChI=1S/C14H24O2S/c1-7-16-13(15)14(9(2)3)8-10(4)11(5)12(14)17-6/h9,12H,7-8H2,1-6H3/t12-,14+/m0/s1.
What are the key properties of ethyl (1S,2S)-3,4-dimethyl-2-methylsulfanyl-1-propan-2-ylcyclopent-3-ene-1-carboxylate?
ethyl (1S,2S)-3,4-dimethyl-2-methylsulfanyl-1-propan-2-ylcyclopent-3-ene-1-carboxylate has a molecular weight of 256.41 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S)-3,4-dimethyl-2-methylsulfanyl-1-propan-2-ylcyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 10634851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).