2,4-dimethyl-6-sulfanylcyclohept-2-en-1-one

C9H14OS — CID 170072121

IUPAC2,4-dimethyl-6-sulfanylcyclohept-2-en-1-one
SMILESCC1=CC(C)CC(S)CC1=O
InChIInChI=1S/C9H14OS/c1-6-3-7(2)9(10)5-8(11)4-6/h3,6,8,11H,4-5H2,1-2H3
InChIKeyJJTLRGQYYQXHDJ-UHFFFAOYSA-N
MW170.28 g/mol
LogP2.23
Rot. Bonds

About 2,4-dimethyl-6-sulfanylcyclohept-2-en-1-one

2,4-dimethyl-6-sulfanylcyclohept-2-en-1-one (PubChem CID 170072121) has the molecular formula C9H14OS and a molecular weight of 170.28 g/mol. Its IUPAC name is 2,4-dimethyl-6-sulfanylcyclohept-2-en-1-one.

Molecular Properties

Compound Name2,4-dimethyl-6-sulfanylcyclohept-2-en-1-one
PubChem CID170072121
Molecular FormulaC9H14OS
Molecular Weight170.28 g/mol
Exact Mass170.08
IUPAC Name2,4-dimethyl-6-sulfanylcyclohept-2-en-1-one
SMILESCC1=CC(C)CC(S)CC1=O
InChIInChI=1S/C9H14OS/c1-6-3-7(2)9(10)5-8(11)4-6/h3,6,8,11H,4-5H2,1-2H3
InChIKeyJJTLRGQYYQXHDJ-UHFFFAOYSA-N
XLogP2.23
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 52.23
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

(4R)-2-methyl-4-propan-2-ylcyclopent-2-en-1-one
CID 10486910
2-methoxy-4-sulfanylcyclopent-2-en-1-one
CID 18736371
(5S)-2,5-dimethylcyclohex-2-en-1-one;ethane
CID 142025260
6-methyl-1,2,3,3a,4,7a-hexahydroindol-5-one
CID 123657299
(4S,5R)-4-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 14379179
(4R,5S)-4-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 91747382
4-(3-iodopropyl)-2-methylcyclopent-2-en-1-one
CID 15045930
(4aR,8R,8aS)-3,8-dimethyl-5-propan-2-ylidene-4a,7,8,8a-tetrahydro-1H-naphthalene-2,6-dione
CID 91885218
(3S)-1,3-dimethylcyclobutene
CID 58737300
4-hydroxy-2-methyl-5-(6-methylhept-5-en-2-yl)cyclohex-2-en-1-one
CID 155887258
(1R,5R)-3,5-dimethylcyclohex-3-ene-1-carbaldehyde
CID 76969259
4,7-dimethyl-1-propan-2-yl-1,3,4,4a,5,8a-hexahydronaphthalene-2,6-dione
CID 102194316

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-6-sulfanylcyclohept-2-en-1-one?
The IUPAC name of 2,4-dimethyl-6-sulfanylcyclohept-2-en-1-one (CID 170072121) is 2,4-dimethyl-6-sulfanylcyclohept-2-en-1-one.
What is the SMILES notation for 2,4-dimethyl-6-sulfanylcyclohept-2-en-1-one?
The canonical SMILES for 2,4-dimethyl-6-sulfanylcyclohept-2-en-1-one is CC1=CC(C)CC(S)CC1=O.
What is the InChIKey of 2,4-dimethyl-6-sulfanylcyclohept-2-en-1-one?
The InChIKey is JJTLRGQYYQXHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14OS/c1-6-3-7(2)9(10)5-8(11)4-6/h3,6,8,11H,4-5H2,1-2H3.
What are the key properties of 2,4-dimethyl-6-sulfanylcyclohept-2-en-1-one?
2,4-dimethyl-6-sulfanylcyclohept-2-en-1-one has a molecular weight of 170.28 g/mol, XLogP of 2.23, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-6-sulfanylcyclohept-2-en-1-one is sourced from PubChem (CID 170072121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).