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

C21H36O2S — CID 21399117

IUPACS-(2-methylpropyl) (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)SCC(C)C)CC1
InChIInChI=1S/C21H36O2S/c1-16(2)15-24-20(22)14-19-10-9-18(13-19)12-17(3)8-7-11-21(4,5)23-6/h13-14,16-17H,7-12,15H2,1-6H3/b19-14+
InChIKeyGWBGCJNTYCUWQZ-XMHGGMMESA-N
MW352.58 g/mol
LogP6.17
Rot. Bonds10

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

S-(2-methylpropyl) (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioate (PubChem CID 21399117) has the molecular formula C21H36O2S and a molecular weight of 352.58 g/mol. Its IUPAC name is S-(2-methylpropyl) (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioate.

Molecular Properties

Compound NameS-(2-methylpropyl) (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioate
PubChem CID21399117
Molecular FormulaC21H36O2S
Molecular Weight352.58 g/mol
Exact Mass352.24
IUPAC NameS-(2-methylpropyl) (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)SCC(C)C)CC1
InChIInChI=1S/C21H36O2S/c1-16(2)15-24-20(22)14-19-10-9-18(13-19)12-17(3)8-7-11-21(4,5)23-6/h13-14,16-17H,7-12,15H2,1-6H3/b19-14+
InChIKeyGWBGCJNTYCUWQZ-XMHGGMMESA-N
XLogP6.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.58
LogP ≤ 56.17
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-(2-methylpropyl) (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioate?
The IUPAC name of S-(2-methylpropyl) (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioate (CID 21399117) is S-(2-methylpropyl) (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioate.
What is the SMILES notation for S-(2-methylpropyl) (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioate?
The canonical SMILES for S-(2-methylpropyl) (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)SCC(C)C)CC1.
What is the InChIKey of S-(2-methylpropyl) (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioate?
The InChIKey is GWBGCJNTYCUWQZ-XMHGGMMESA-N. The full InChI is InChI=1S/C21H36O2S/c1-16(2)15-24-20(22)14-19-10-9-18(13-19)12-17(3)8-7-11-21(4,5)23-6/h13-14,16-17H,7-12,15H2,1-6H3/b19-14+.
What are the key properties of S-(2-methylpropyl) (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioate?
S-(2-methylpropyl) (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 6.17, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-methylpropyl) (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioate is sourced from PubChem (CID 21399117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).