S-propan-2-yl (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioate

C20H34O2S — CID 21399056

IUPACS-propan-2-yl (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioate
SMILESCOC(C)(C)CCCC(C)CC1=C/C(=C/C(=O)SC(C)C)CC1
InChIInChI=1S/C20H34O2S/c1-15(2)23-19(21)14-18-10-9-17(13-18)12-16(3)8-7-11-20(4,5)22-6/h13-16H,7-12H2,1-6H3/b18-14+
InChIKeyUDHLQCVTFQPIJS-NBVRZTHBSA-N
MW338.56 g/mol
LogP5.92
Rot. Bonds9

About S-propan-2-yl (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioate

S-propan-2-yl (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioate (PubChem CID 21399056) has the molecular formula C20H34O2S and a molecular weight of 338.56 g/mol. Its IUPAC name is S-propan-2-yl (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioate.

Molecular Properties

Compound NameS-propan-2-yl (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioate
PubChem CID21399056
Molecular FormulaC20H34O2S
Molecular Weight338.56 g/mol
Exact Mass338.23
IUPAC NameS-propan-2-yl (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioate
SMILESCOC(C)(C)CCCC(C)CC1=C/C(=C/C(=O)SC(C)C)CC1
InChIInChI=1S/C20H34O2S/c1-15(2)23-19(21)14-18-10-9-17(13-18)12-16(3)8-7-11-20(4,5)22-6/h13-16H,7-12H2,1-6H3/b18-14+
InChIKeyUDHLQCVTFQPIJS-NBVRZTHBSA-N
XLogP5.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.56
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-propan-2-yl (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioate with MolForge

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Related Compounds

Triprene
CID 6439708
S-ethyl (2E,4E)-11-hydroxy-3,7,11-trimethyldodeca-2,4-dienethioate
CID 44283799
S-propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienethioate
CID 44283813
[(8E,10E)-12-ethylsulfanyl-2,6,10-trimethyl-12-oxododeca-8,10-dien-2-yl] acetate
CID 44284045
S-methyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienethioate
CID 44284076
S-prop-2-enyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienethioate
CID 44284142
S-prop-2-ynyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienethioate
CID 44284143
S-ethyl 11-methoxy-3,7,11-trimethyldodeca-2,4-dienethioate
CID 135038
S-butyl (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioate
CID 21399053
S-(2-methylpropyl) (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioate
CID 21399117
(2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienethioic S-acid
CID 87840795
(2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioic S-acid
CID 88818883

Frequently Asked Questions

What is the IUPAC name of S-propan-2-yl (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioate?
The IUPAC name of S-propan-2-yl (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioate (CID 21399056) is S-propan-2-yl (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioate.
What is the SMILES notation for S-propan-2-yl (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioate?
The canonical SMILES for S-propan-2-yl (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioate is COC(C)(C)CCCC(C)CC1=C/C(=C/C(=O)SC(C)C)CC1.
What is the InChIKey of S-propan-2-yl (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioate?
The InChIKey is UDHLQCVTFQPIJS-NBVRZTHBSA-N. The full InChI is InChI=1S/C20H34O2S/c1-15(2)23-19(21)14-18-10-9-17(13-18)12-16(3)8-7-11-20(4,5)22-6/h13-16H,7-12H2,1-6H3/b18-14+.
What are the key properties of S-propan-2-yl (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioate?
S-propan-2-yl (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioate has a molecular weight of 338.56 g/mol, XLogP of 5.92, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-propan-2-yl (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioate is sourced from PubChem (CID 21399056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).