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

C19H32O2S — CID 21399145

IUPACS-ethyl (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioate
SMILESCCSC(=O)/C=C1/C=C(CC(C)CCCC(C)(C)OC)CC1
InChIInChI=1S/C19H32O2S/c1-6-22-18(20)14-17-10-9-16(13-17)12-15(2)8-7-11-19(3,4)21-5/h13-15H,6-12H2,1-5H3/b17-14+
InChIKeyNWYRFADSRXDRCY-SAPNQHFASA-N
MW324.53 g/mol
LogP5.53
Rot. Bonds9

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

S-ethyl (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioate (PubChem CID 21399145) has the molecular formula C19H32O2S and a molecular weight of 324.53 g/mol. Its IUPAC name is S-ethyl (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioate.

Molecular Properties

Compound NameS-ethyl (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioate
PubChem CID21399145
Molecular FormulaC19H32O2S
Molecular Weight324.53 g/mol
Exact Mass324.21
IUPAC NameS-ethyl (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioate
SMILESCCSC(=O)/C=C1/C=C(CC(C)CCCC(C)(C)OC)CC1
InChIInChI=1S/C19H32O2S/c1-6-22-18(20)14-17-10-9-16(13-17)12-15(2)8-7-11-19(3,4)21-5/h13-15H,6-12H2,1-5H3/b17-14+
InChIKeyNWYRFADSRXDRCY-SAPNQHFASA-N
XLogP5.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.53
LogP ≤ 55.53
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'}

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Frequently Asked Questions

What is the IUPAC name of S-ethyl (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioate?
The IUPAC name of S-ethyl (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioate (CID 21399145) is S-ethyl (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioate.
What is the SMILES notation for S-ethyl (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioate?
The canonical SMILES for S-ethyl (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioate is CCSC(=O)/C=C1/C=C(CC(C)CCCC(C)(C)OC)CC1.
What is the InChIKey of S-ethyl (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioate?
The InChIKey is NWYRFADSRXDRCY-SAPNQHFASA-N. The full InChI is InChI=1S/C19H32O2S/c1-6-22-18(20)14-17-10-9-16(13-17)12-15(2)8-7-11-19(3,4)21-5/h13-15H,6-12H2,1-5H3/b17-14+.
What are the key properties of S-ethyl (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioate?
S-ethyl (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioate has a molecular weight of 324.53 g/mol, XLogP of 5.53, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioate is sourced from PubChem (CID 21399145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).