3,5,7-trimethyl-2-sulfanylcyclohepta-2,4,6-trien-1-one

C10H12OS — CID 14340697

IUPAC3,5,7-trimethyl-2-sulfanylcyclohepta-2,4,6-trien-1-one
SMILESCc1cc(C)c(S)c(=O)c(C)c1
InChIInChI=1S/C10H12OS/c1-6-4-7(2)9(11)10(12)8(3)5-6/h4-5H,1-3H3,(H,11,12)
InChIKeyGFKMNCXVAZTVRY-UHFFFAOYSA-N
MW180.27 g/mol
LogP2.26
Rot. Bonds

About 3,5,7-trimethyl-2-sulfanylcyclohepta-2,4,6-trien-1-one

3,5,7-trimethyl-2-sulfanylcyclohepta-2,4,6-trien-1-one (PubChem CID 14340697) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is 3,5,7-trimethyl-2-sulfanylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name3,5,7-trimethyl-2-sulfanylcyclohepta-2,4,6-trien-1-one
PubChem CID14340697
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC Name3,5,7-trimethyl-2-sulfanylcyclohepta-2,4,6-trien-1-one
SMILESCc1cc(C)c(S)c(=O)c(C)c1
InChIInChI=1S/C10H12OS/c1-6-4-7(2)9(11)10(12)8(3)5-6/h4-5H,1-3H3,(H,11,12)
InChIKeyGFKMNCXVAZTVRY-UHFFFAOYSA-N
XLogP2.26
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4,6-dimethylbenzenethiol
CID 50998034
oxophosphanium;1,3,5-trimethylbenzene
CID 162088075
2,4,6-trimethylbenzeneselenolate
CID 13099944
CID 174602937
CID 174602937
potassium 3,5-dimethylbenzenethiol
CID 19605466
2-tert-butyl-3,5-dimethylbenzenethiol
CID 69414331
1,3-bis(2,4,6-trimethylphenyl)-2H-imidazole-2-thiol
CID 71730840
CID 174111070
CID 174111070
2-chloro-1,3,5-trimethylbenzene;sulfur dioxide
CID 70454194
1,3,5-trimethyl-2-methylsulfonylbenzene
CID 577272
1,3,5-trimethyl-2-[(R)-methylsulfinyl]benzene
CID 14433886
4-sulfanyl-5-(2,4,6-trimethylphenyl)dithiole-3-thione
CID 11312157

Frequently Asked Questions

What is the IUPAC name of 3,5,7-trimethyl-2-sulfanylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 3,5,7-trimethyl-2-sulfanylcyclohepta-2,4,6-trien-1-one (CID 14340697) is 3,5,7-trimethyl-2-sulfanylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 3,5,7-trimethyl-2-sulfanylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 3,5,7-trimethyl-2-sulfanylcyclohepta-2,4,6-trien-1-one is Cc1cc(C)c(S)c(=O)c(C)c1.
What is the InChIKey of 3,5,7-trimethyl-2-sulfanylcyclohepta-2,4,6-trien-1-one?
The InChIKey is GFKMNCXVAZTVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS/c1-6-4-7(2)9(11)10(12)8(3)5-6/h4-5H,1-3H3,(H,11,12).
What are the key properties of 3,5,7-trimethyl-2-sulfanylcyclohepta-2,4,6-trien-1-one?
3,5,7-trimethyl-2-sulfanylcyclohepta-2,4,6-trien-1-one has a molecular weight of 180.27 g/mol, XLogP of 2.26, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,7-trimethyl-2-sulfanylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 14340697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).