(8Z)-2,3,4,5,6,7-hexahydrothionine

C8H14S — CID 12613681

IUPAC(8Z)-2,3,4,5,6,7-hexahydrothionine
SMILESC1=C\SCCCCCC/1
InChIInChI=1S/C8H14S/c1-2-4-6-8-9-7-5-3-1/h5,7H,1-4,6,8H2/b7-5-
InChIKeyPXNBKPMRGPRFJZ-ALCCZGGFSA-N
MW142.27 g/mol
LogP3.20
Rot. Bonds

About (8Z)-2,3,4,5,6,7-hexahydrothionine

(8Z)-2,3,4,5,6,7-hexahydrothionine (PubChem CID 12613681) has the molecular formula C8H14S and a molecular weight of 142.27 g/mol. Its IUPAC name is (8Z)-2,3,4,5,6,7-hexahydrothionine.

Molecular Properties

Compound Name(8Z)-2,3,4,5,6,7-hexahydrothionine
PubChem CID12613681
Molecular FormulaC8H14S
Molecular Weight142.27 g/mol
Exact Mass142.08
IUPAC Name(8Z)-2,3,4,5,6,7-hexahydrothionine
SMILESC1=C\SCCCCCC/1
InChIInChI=1S/C8H14S/c1-2-4-6-8-9-7-5-3-1/h5,7H,1-4,6,8H2/b7-5-
InChIKeyPXNBKPMRGPRFJZ-ALCCZGGFSA-N
XLogP3.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.27
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (8Z)-2,3,4,5,6,7-hexahydrothionine?
The IUPAC name of (8Z)-2,3,4,5,6,7-hexahydrothionine (CID 12613681) is (8Z)-2,3,4,5,6,7-hexahydrothionine.
What is the SMILES notation for (8Z)-2,3,4,5,6,7-hexahydrothionine?
The canonical SMILES for (8Z)-2,3,4,5,6,7-hexahydrothionine is C1=C\SCCCCCC/1.
What is the InChIKey of (8Z)-2,3,4,5,6,7-hexahydrothionine?
The InChIKey is PXNBKPMRGPRFJZ-ALCCZGGFSA-N. The full InChI is InChI=1S/C8H14S/c1-2-4-6-8-9-7-5-3-1/h5,7H,1-4,6,8H2/b7-5-.
What are the key properties of (8Z)-2,3,4,5,6,7-hexahydrothionine?
(8Z)-2,3,4,5,6,7-hexahydrothionine has a molecular weight of 142.27 g/mol, XLogP of 3.20, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8Z)-2,3,4,5,6,7-hexahydrothionine is sourced from PubChem (CID 12613681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).