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

C17H28O2S — CID 88818883

IUPAC(2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioic S-acid
SMILESCOC(C)(C)CCCC(C)CC1=C/C(=C/C(=O)S)CC1
InChIInChI=1S/C17H28O2S/c1-13(6-5-9-17(2,3)19-4)10-14-7-8-15(11-14)12-16(18)20/h11-13H,5-10H2,1-4H3,(H,18,20)/b15-12+
InChIKeyITJUYPWVPDPTRS-NTCAYCPXSA-N
MW296.48 g/mol
LogP4.71
Rot. Bonds8

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

(2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioic S-acid (PubChem CID 88818883) has the molecular formula C17H28O2S and a molecular weight of 296.48 g/mol. Its IUPAC name is (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioic S-acid.

Molecular Properties

Compound Name(2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioic S-acid
PubChem CID88818883
Molecular FormulaC17H28O2S
Molecular Weight296.48 g/mol
Exact Mass296.18
IUPAC Name(2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioic S-acid
SMILESCOC(C)(C)CCCC(C)CC1=C/C(=C/C(=O)S)CC1
InChIInChI=1S/C17H28O2S/c1-13(6-5-9-17(2,3)19-4)10-14-7-8-15(11-14)12-16(18)20/h11-13H,5-10H2,1-4H3,(H,18,20)/b15-12+
InChIKeyITJUYPWVPDPTRS-NTCAYCPXSA-N
XLogP4.71
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioic S-acid?
The IUPAC name of (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioic S-acid (CID 88818883) is (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioic S-acid.
What is the SMILES notation for (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioic S-acid?
The canonical SMILES for (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioic S-acid is COC(C)(C)CCCC(C)CC1=C/C(=C/C(=O)S)CC1.
What is the InChIKey of (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioic S-acid?
The InChIKey is ITJUYPWVPDPTRS-NTCAYCPXSA-N. The full InChI is InChI=1S/C17H28O2S/c1-13(6-5-9-17(2,3)19-4)10-14-7-8-15(11-14)12-16(18)20/h11-13H,5-10H2,1-4H3,(H,18,20)/b15-12+.
What are the key properties of (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioic S-acid?
(2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioic S-acid has a molecular weight of 296.48 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioic S-acid is sourced from PubChem (CID 88818883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).