(6Z)-6,7,9-trimethyl-2,3,4,5,8,9-hexahydrothionine

C11H20S — CID 12819902

IUPAC(6Z)-6,7,9-trimethyl-2,3,4,5,8,9-hexahydrothionine
SMILESC/C1=C(\C)CC(C)SCCCC1
InChIInChI=1S/C11H20S/c1-9-6-4-5-7-12-11(3)8-10(9)2/h11H,4-8H2,1-3H3/b10-9-
InChIKeyDYGFCTPLEQIFDV-KTKRTIGZSA-N
MW184.35 g/mol
LogP4.02
Rot. Bonds

About (6Z)-6,7,9-trimethyl-2,3,4,5,8,9-hexahydrothionine

(6Z)-6,7,9-trimethyl-2,3,4,5,8,9-hexahydrothionine (PubChem CID 12819902) has the molecular formula C11H20S and a molecular weight of 184.35 g/mol. Its IUPAC name is (6Z)-6,7,9-trimethyl-2,3,4,5,8,9-hexahydrothionine.

Molecular Properties

Compound Name(6Z)-6,7,9-trimethyl-2,3,4,5,8,9-hexahydrothionine
PubChem CID12819902
Molecular FormulaC11H20S
Molecular Weight184.35 g/mol
Exact Mass184.13
IUPAC Name(6Z)-6,7,9-trimethyl-2,3,4,5,8,9-hexahydrothionine
SMILESC/C1=C(\C)CC(C)SCCCC1
InChIInChI=1S/C11H20S/c1-9-6-4-5-7-12-11(3)8-10(9)2/h11H,4-8H2,1-3H3/b10-9-
InChIKeyDYGFCTPLEQIFDV-KTKRTIGZSA-N
XLogP4.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.35
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (6Z)-6,7,9-trimethyl-2,3,4,5,8,9-hexahydrothionine with MolForge

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Related Compounds

1-Methylsulfanylpropylidenecyclohexane
CID 12397148
4,5-Dimethyl-2-n-heptyl-3,6-dihydro-2h-thiapyran
CID 15130803
5,6-dimethyl-3,4-dihydro-2H-thiopyran
CID 15709713
3-Hexyl-4-methyl-2,5-dihydrothiophene
CID 57702306
3,4,6,6-Tetramethyl-2,5-dihydrothiopyran
CID 15697621
(E)-4-methyl-1-methylsulfanyloct-3-ene
CID 10986749
2,4,5-Trimethyl-3,6-dihydro-2H-thiopyran
CID 12792225
5-Tert-butylsulfanyl-1,2,3,4-tetramethylcyclopenta-1,3-diene
CID 15846890
4,5-Dibutyl-2,3-dihydrothiophene
CID 121007950
5-Methyl-2-propyl-3,6-dihydro-2h-thiopyran
CID 129806165
(E)-5-methyl-6-propylsulfanyldec-5-ene
CID 132579850
(E)-5-(2-propylsulfanylethyl)dec-5-ene
CID 134843641

Frequently Asked Questions

What is the IUPAC name of (6Z)-6,7,9-trimethyl-2,3,4,5,8,9-hexahydrothionine?
The IUPAC name of (6Z)-6,7,9-trimethyl-2,3,4,5,8,9-hexahydrothionine (CID 12819902) is (6Z)-6,7,9-trimethyl-2,3,4,5,8,9-hexahydrothionine.
What is the SMILES notation for (6Z)-6,7,9-trimethyl-2,3,4,5,8,9-hexahydrothionine?
The canonical SMILES for (6Z)-6,7,9-trimethyl-2,3,4,5,8,9-hexahydrothionine is C/C1=C(\C)CC(C)SCCCC1.
What is the InChIKey of (6Z)-6,7,9-trimethyl-2,3,4,5,8,9-hexahydrothionine?
The InChIKey is DYGFCTPLEQIFDV-KTKRTIGZSA-N. The full InChI is InChI=1S/C11H20S/c1-9-6-4-5-7-12-11(3)8-10(9)2/h11H,4-8H2,1-3H3/b10-9-.
What are the key properties of (6Z)-6,7,9-trimethyl-2,3,4,5,8,9-hexahydrothionine?
(6Z)-6,7,9-trimethyl-2,3,4,5,8,9-hexahydrothionine has a molecular weight of 184.35 g/mol, XLogP of 4.02, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6,7,9-trimethyl-2,3,4,5,8,9-hexahydrothionine is sourced from PubChem (CID 12819902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).