O-ethyl [2-[(2S,5R)-2,5-bis(ethenyl)-1-methylcyclopentyl]-2-oxoethyl]sulfanylmethanethioate

C15H22O2S2 — CID 11565648

IUPACO-ethyl [2-[(2S,5R)-2,5-bis(ethenyl)-1-methylcyclopentyl]-2-oxoethyl]sulfanylmethanethioate
SMILESC=C[C@@H]1CC[C@H](C=C)C1(C)C(=O)CSC(=S)OCC
InChIInChI=1S/C15H22O2S2/c1-5-11-8-9-12(6-2)15(11,4)13(16)10-19-14(18)17-7-3/h5-6,11-12H,1-2,7-10H2,3-4H3/t11-,12+,15?
InChIKeyNMDBFVYNRQMJCA-ODOQXGPZSA-N
MW298.47 g/mol
LogP4.01
Rot. Bonds6

About O-ethyl [2-[(2S,5R)-2,5-bis(ethenyl)-1-methylcyclopentyl]-2-oxoethyl]sulfanylmethanethioate

O-ethyl [2-[(2S,5R)-2,5-bis(ethenyl)-1-methylcyclopentyl]-2-oxoethyl]sulfanylmethanethioate (PubChem CID 11565648) has the molecular formula C15H22O2S2 and a molecular weight of 298.47 g/mol. Its IUPAC name is O-ethyl [2-[(2S,5R)-2,5-bis(ethenyl)-1-methylcyclopentyl]-2-oxoethyl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl [2-[(2S,5R)-2,5-bis(ethenyl)-1-methylcyclopentyl]-2-oxoethyl]sulfanylmethanethioate
PubChem CID11565648
Molecular FormulaC15H22O2S2
Molecular Weight298.47 g/mol
Exact Mass298.11
IUPAC NameO-ethyl [2-[(2S,5R)-2,5-bis(ethenyl)-1-methylcyclopentyl]-2-oxoethyl]sulfanylmethanethioate
SMILESC=C[C@@H]1CC[C@H](C=C)C1(C)C(=O)CSC(=S)OCC
InChIInChI=1S/C15H22O2S2/c1-5-11-8-9-12(6-2)15(11,4)13(16)10-19-14(18)17-7-3/h5-6,11-12H,1-2,7-10H2,3-4H3/t11-,12+,15?
InChIKeyNMDBFVYNRQMJCA-ODOQXGPZSA-N
XLogP4.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-ethyl [2-[(2S,5R)-2,5-bis(ethenyl)-1-methylcyclopentyl]-2-oxoethyl]sulfanylmethanethioate?
The IUPAC name of O-ethyl [2-[(2S,5R)-2,5-bis(ethenyl)-1-methylcyclopentyl]-2-oxoethyl]sulfanylmethanethioate (CID 11565648) is O-ethyl [2-[(2S,5R)-2,5-bis(ethenyl)-1-methylcyclopentyl]-2-oxoethyl]sulfanylmethanethioate.
What is the SMILES notation for O-ethyl [2-[(2S,5R)-2,5-bis(ethenyl)-1-methylcyclopentyl]-2-oxoethyl]sulfanylmethanethioate?
The canonical SMILES for O-ethyl [2-[(2S,5R)-2,5-bis(ethenyl)-1-methylcyclopentyl]-2-oxoethyl]sulfanylmethanethioate is C=C[C@@H]1CC[C@H](C=C)C1(C)C(=O)CSC(=S)OCC.
What is the InChIKey of O-ethyl [2-[(2S,5R)-2,5-bis(ethenyl)-1-methylcyclopentyl]-2-oxoethyl]sulfanylmethanethioate?
The InChIKey is NMDBFVYNRQMJCA-ODOQXGPZSA-N. The full InChI is InChI=1S/C15H22O2S2/c1-5-11-8-9-12(6-2)15(11,4)13(16)10-19-14(18)17-7-3/h5-6,11-12H,1-2,7-10H2,3-4H3/t11-,12+,15?.
What are the key properties of O-ethyl [2-[(2S,5R)-2,5-bis(ethenyl)-1-methylcyclopentyl]-2-oxoethyl]sulfanylmethanethioate?
O-ethyl [2-[(2S,5R)-2,5-bis(ethenyl)-1-methylcyclopentyl]-2-oxoethyl]sulfanylmethanethioate has a molecular weight of 298.47 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl [2-[(2S,5R)-2,5-bis(ethenyl)-1-methylcyclopentyl]-2-oxoethyl]sulfanylmethanethioate is sourced from PubChem (CID 11565648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).