ethyl (1S,2S)-3,4-dimethyl-1,2-bis(methylsulfanyl)cyclopent-3-ene-1-carboxylate

C12H20O2S2 — CID 10706493

IUPACethyl (1S,2S)-3,4-dimethyl-1,2-bis(methylsulfanyl)cyclopent-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@]1(SC)CC(C)=C(C)[C@@H]1SC
InChIInChI=1S/C12H20O2S2/c1-6-14-11(13)12(16-5)7-8(2)9(3)10(12)15-4/h10H,6-7H2,1-5H3/t10-,12+/m0/s1
InChIKeyTWYUOQOALUKPRC-CMPLNLGQSA-N
MW260.42 g/mol
LogP3.12
Rot. Bonds4

About ethyl (1S,2S)-3,4-dimethyl-1,2-bis(methylsulfanyl)cyclopent-3-ene-1-carboxylate

ethyl (1S,2S)-3,4-dimethyl-1,2-bis(methylsulfanyl)cyclopent-3-ene-1-carboxylate (PubChem CID 10706493) has the molecular formula C12H20O2S2 and a molecular weight of 260.42 g/mol. Its IUPAC name is ethyl (1S,2S)-3,4-dimethyl-1,2-bis(methylsulfanyl)cyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S)-3,4-dimethyl-1,2-bis(methylsulfanyl)cyclopent-3-ene-1-carboxylate
PubChem CID10706493
Molecular FormulaC12H20O2S2
Molecular Weight260.42 g/mol
Exact Mass260.09
IUPAC Nameethyl (1S,2S)-3,4-dimethyl-1,2-bis(methylsulfanyl)cyclopent-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@]1(SC)CC(C)=C(C)[C@@H]1SC
InChIInChI=1S/C12H20O2S2/c1-6-14-11(13)12(16-5)7-8(2)9(3)10(12)15-4/h10H,6-7H2,1-5H3/t10-,12+/m0/s1
InChIKeyTWYUOQOALUKPRC-CMPLNLGQSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.42
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-(2,4,5-trimethyl-3,6-dihydrothiopyran-2-yl)acetate
CID 24977815
methyl (3S)-4,5-dimethyl-2-propan-2-yl-2,3-dihydrothiophene-3-carboxylate
CID 134932526
CID 380707
CID 380707
Ethyl 8,9-dimethyl-3,4,6,7-tetrahydro-2H-1,5-dithionine-6-carboxylate
CID 3004986
8,9-Dimethyl-2-oxa-6-thiaspiro[4.5]dec-8-en-1-one
CID 10608028
Ethyl 1,3,5-trimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate
CID 10846981
Ethyl 3,4-dimethyl-6-prop-1-en-2-yl-2,5-dihydrothiopyran-6-carboxylate
CID 11160808
Ethyl 3,4,6-trimethyl-2,5-dihydrothiopyran-6-carboxylate
CID 15082637
3,7-Dimethyloct-6-enyl 4-methylsulfanylbutanoate
CID 15597031
ethyl (1R,2S)-1,3,4-trimethyl-2-sulfanylcyclopent-3-ene-1-carboxylate
CID 10488840
Ethyl 3,4-dimethyl-6-propan-2-yl-2,5-dihydrothiopyran-6-carboxylate
CID 10538145
ethyl (1S,2S)-3,4-dimethyl-2-methylsulfanyl-1-propan-2-ylcyclopent-3-ene-1-carboxylate
CID 10634851

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S)-3,4-dimethyl-1,2-bis(methylsulfanyl)cyclopent-3-ene-1-carboxylate?
The IUPAC name of ethyl (1S,2S)-3,4-dimethyl-1,2-bis(methylsulfanyl)cyclopent-3-ene-1-carboxylate (CID 10706493) is ethyl (1S,2S)-3,4-dimethyl-1,2-bis(methylsulfanyl)cyclopent-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,2S)-3,4-dimethyl-1,2-bis(methylsulfanyl)cyclopent-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,2S)-3,4-dimethyl-1,2-bis(methylsulfanyl)cyclopent-3-ene-1-carboxylate is CCOC(=O)[C@@]1(SC)CC(C)=C(C)[C@@H]1SC.
What is the InChIKey of ethyl (1S,2S)-3,4-dimethyl-1,2-bis(methylsulfanyl)cyclopent-3-ene-1-carboxylate?
The InChIKey is TWYUOQOALUKPRC-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H20O2S2/c1-6-14-11(13)12(16-5)7-8(2)9(3)10(12)15-4/h10H,6-7H2,1-5H3/t10-,12+/m0/s1.
What are the key properties of ethyl (1S,2S)-3,4-dimethyl-1,2-bis(methylsulfanyl)cyclopent-3-ene-1-carboxylate?
ethyl (1S,2S)-3,4-dimethyl-1,2-bis(methylsulfanyl)cyclopent-3-ene-1-carboxylate has a molecular weight of 260.42 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S)-3,4-dimethyl-1,2-bis(methylsulfanyl)cyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 10706493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).