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

C21H36O2S — CID 21399053

IUPACS-butyl (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioate
SMILESCCCCSC(=O)/C=C1/C=C(CC(C)CCCC(C)(C)OC)CC1
InChIInChI=1S/C21H36O2S/c1-6-7-13-24-20(22)16-19-11-10-18(15-19)14-17(2)9-8-12-21(3,4)23-5/h15-17H,6-14H2,1-5H3/b19-16+
InChIKeyDNOZFWQEQKBBPT-KNTRCKAVSA-N
MW352.58 g/mol
LogP6.31
Rot. Bonds11

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

S-butyl (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioate (PubChem CID 21399053) has the molecular formula C21H36O2S and a molecular weight of 352.58 g/mol. Its IUPAC name is S-butyl (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioate.

Molecular Properties

Compound NameS-butyl (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioate
PubChem CID21399053
Molecular FormulaC21H36O2S
Molecular Weight352.58 g/mol
Exact Mass352.24
IUPAC NameS-butyl (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioate
SMILESCCCCSC(=O)/C=C1/C=C(CC(C)CCCC(C)(C)OC)CC1
InChIInChI=1S/C21H36O2S/c1-6-7-13-24-20(22)16-19-11-10-18(15-19)14-17(2)9-8-12-21(3,4)23-5/h15-17H,6-14H2,1-5H3/b19-16+
InChIKeyDNOZFWQEQKBBPT-KNTRCKAVSA-N
XLogP6.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.58
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butyl (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioate?
The IUPAC name of S-butyl (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioate (CID 21399053) is S-butyl (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioate.
What is the SMILES notation for S-butyl (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioate?
The canonical SMILES for S-butyl (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioate is CCCCSC(=O)/C=C1/C=C(CC(C)CCCC(C)(C)OC)CC1.
What is the InChIKey of S-butyl (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioate?
The InChIKey is DNOZFWQEQKBBPT-KNTRCKAVSA-N. The full InChI is InChI=1S/C21H36O2S/c1-6-7-13-24-20(22)16-19-11-10-18(15-19)14-17(2)9-8-12-21(3,4)23-5/h15-17H,6-14H2,1-5H3/b19-16+.
What are the key properties of S-butyl (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioate?
S-butyl (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioate has a molecular weight of 352.58 g/mol, XLogP of 6.31, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-butyl (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioate is sourced from PubChem (CID 21399053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).