(6Z)-2-(hydroxymethyl)-2,3,4,5,8,9-hexahydrothiecin-10-one

C10H16O2S — CID 131863198

IUPAC(6Z)-2-(hydroxymethyl)-2,3,4,5,8,9-hexahydrothiecin-10-one
SMILESO=C1CC/C=C\CCCC(CO)S1
InChIInChI=1S/C10H16O2S/c11-8-9-6-4-2-1-3-5-7-10(12)13-9/h1,3,9,11H,2,4-8H2/b3-1-
InChIKeyZYBGRIRKOTYGFF-IWQZZHSRSA-N
MW200.30 g/mol
LogP2.13
Rot. Bonds1

About (6Z)-2-(hydroxymethyl)-2,3,4,5,8,9-hexahydrothiecin-10-one

(6Z)-2-(hydroxymethyl)-2,3,4,5,8,9-hexahydrothiecin-10-one (PubChem CID 131863198) has the molecular formula C10H16O2S and a molecular weight of 200.30 g/mol. Its IUPAC name is (6Z)-2-(hydroxymethyl)-2,3,4,5,8,9-hexahydrothiecin-10-one.

Molecular Properties

Compound Name(6Z)-2-(hydroxymethyl)-2,3,4,5,8,9-hexahydrothiecin-10-one
PubChem CID131863198
Molecular FormulaC10H16O2S
Molecular Weight200.30 g/mol
Exact Mass200.09
IUPAC Name(6Z)-2-(hydroxymethyl)-2,3,4,5,8,9-hexahydrothiecin-10-one
SMILESO=C1CC/C=C\CCCC(CO)S1
InChIInChI=1S/C10H16O2S/c11-8-9-6-4-2-1-3-5-7-10(12)13-9/h1,3,9,11H,2,4-8H2/b3-1-
InChIKeyZYBGRIRKOTYGFF-IWQZZHSRSA-N
XLogP2.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.30
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 (6Z)-2-(hydroxymethyl)-2,3,4,5,8,9-hexahydrothiecin-10-one?
The IUPAC name of (6Z)-2-(hydroxymethyl)-2,3,4,5,8,9-hexahydrothiecin-10-one (CID 131863198) is (6Z)-2-(hydroxymethyl)-2,3,4,5,8,9-hexahydrothiecin-10-one.
What is the SMILES notation for (6Z)-2-(hydroxymethyl)-2,3,4,5,8,9-hexahydrothiecin-10-one?
The canonical SMILES for (6Z)-2-(hydroxymethyl)-2,3,4,5,8,9-hexahydrothiecin-10-one is O=C1CC/C=C\CCCC(CO)S1.
What is the InChIKey of (6Z)-2-(hydroxymethyl)-2,3,4,5,8,9-hexahydrothiecin-10-one?
The InChIKey is ZYBGRIRKOTYGFF-IWQZZHSRSA-N. The full InChI is InChI=1S/C10H16O2S/c11-8-9-6-4-2-1-3-5-7-10(12)13-9/h1,3,9,11H,2,4-8H2/b3-1-.
What are the key properties of (6Z)-2-(hydroxymethyl)-2,3,4,5,8,9-hexahydrothiecin-10-one?
(6Z)-2-(hydroxymethyl)-2,3,4,5,8,9-hexahydrothiecin-10-one has a molecular weight of 200.30 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-2-(hydroxymethyl)-2,3,4,5,8,9-hexahydrothiecin-10-one is sourced from PubChem (CID 131863198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).