(3Z,5Z)-2,7-dihydrothiocin-8-one

C7H8OS — CID 5362639

IUPAC(3Z,5Z)-2,7-dihydrothiocin-8-one
SMILESO=C1C/C=C\C=C/CS1
InChIInChI=1S/C7H8OS/c8-7-5-3-1-2-4-6-9-7/h1-4H,5-6H2/b3-1-,4-2-
InChIKeyZBHPEWYWQOFLPF-CCAGOZQPSA-N
MW140.21 g/mol
LogP1.76
Rot. Bonds

About (3Z,5Z)-2,7-dihydrothiocin-8-one

(3Z,5Z)-2,7-dihydrothiocin-8-one (PubChem CID 5362639) has the molecular formula C7H8OS and a molecular weight of 140.21 g/mol. Its IUPAC name is (3Z,5Z)-2,7-dihydrothiocin-8-one.

Molecular Properties

Compound Name(3Z,5Z)-2,7-dihydrothiocin-8-one
PubChem CID5362639
Molecular FormulaC7H8OS
Molecular Weight140.21 g/mol
Exact Mass140.03
IUPAC Name(3Z,5Z)-2,7-dihydrothiocin-8-one
SMILESO=C1C/C=C\C=C/CS1
InChIInChI=1S/C7H8OS/c8-7-5-3-1-2-4-6-9-7/h1-4H,5-6H2/b3-1-,4-2-
InChIKeyZBHPEWYWQOFLPF-CCAGOZQPSA-N
XLogP1.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.21
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-2,7-dihydrothiocin-8-one?
The IUPAC name of (3Z,5Z)-2,7-dihydrothiocin-8-one (CID 5362639) is (3Z,5Z)-2,7-dihydrothiocin-8-one.
What is the SMILES notation for (3Z,5Z)-2,7-dihydrothiocin-8-one?
The canonical SMILES for (3Z,5Z)-2,7-dihydrothiocin-8-one is O=C1C/C=C\C=C/CS1.
What is the InChIKey of (3Z,5Z)-2,7-dihydrothiocin-8-one?
The InChIKey is ZBHPEWYWQOFLPF-CCAGOZQPSA-N. The full InChI is InChI=1S/C7H8OS/c8-7-5-3-1-2-4-6-9-7/h1-4H,5-6H2/b3-1-,4-2-.
What are the key properties of (3Z,5Z)-2,7-dihydrothiocin-8-one?
(3Z,5Z)-2,7-dihydrothiocin-8-one has a molecular weight of 140.21 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-2,7-dihydrothiocin-8-one is sourced from PubChem (CID 5362639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).