5-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]thiopyran-7-one

C9H12OS — CID 101472978

IUPAC5-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]thiopyran-7-one
SMILESCC1CC(=O)C2=C1CCCS2
InChIInChI=1S/C9H12OS/c1-6-5-8(10)9-7(6)3-2-4-11-9/h6H,2-5H2,1H3
InChIKeyZXMUJXMGJSVTLW-UHFFFAOYSA-N
MW168.26 g/mol
LogP2.38
Rot. Bonds

About 5-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]thiopyran-7-one

5-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]thiopyran-7-one (PubChem CID 101472978) has the molecular formula C9H12OS and a molecular weight of 168.26 g/mol. Its IUPAC name is 5-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]thiopyran-7-one.

Molecular Properties

Compound Name5-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]thiopyran-7-one
PubChem CID101472978
Molecular FormulaC9H12OS
Molecular Weight168.26 g/mol
Exact Mass168.06
IUPAC Name5-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]thiopyran-7-one
SMILESCC1CC(=O)C2=C1CCCS2
InChIInChI=1S/C9H12OS/c1-6-5-8(10)9-7(6)3-2-4-11-9/h6H,2-5H2,1H3
InChIKeyZXMUJXMGJSVTLW-UHFFFAOYSA-N
XLogP2.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6,6-bis(ethylsulfanyl)-2,3,7,7a-tetrahydro-1H-inden-5-one
CID 14386761
7,7-Dimethyl-2,3,4,6-tetrahydrocyclopenta[b]thiopyran-5-one
CID 85740144
5-propyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]thiopyran-7-one
CID 102472315
2,3-Dimethyl-5-(1-(methylthio)propan-2-yl)cyclohex-2-en-1-one
CID 134128400
3,6,7,7a-tetrahydro-1H-2-benzothiophen-5-one
CID 134863553
(3aS,7aS)-7a-fluoro-2-methyl-3-methylsulfanyl-4,5,6,7-tetrahydro-3aH-inden-1-one
CID 11117406
2,3-Dimethyl-5-(methylsulfanylmethyl)cyclopent-2-en-1-one
CID 23260367
2,5-dimethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]thiopyran-7-one
CID 121216117
S-[4-oxo-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] ethanethioate
CID 21514595
3,5-Dimethyl-6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one
CID 23535041
5-Methyl-3-(thiolan-1-ium-1-ylmethyl)cyclohex-2-en-1-one
CID 23535074
4,7-Dihydro-4,7-ethano-1-benzothiophen-3(2H)-one
CID 58669207

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]thiopyran-7-one?
The IUPAC name of 5-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]thiopyran-7-one (CID 101472978) is 5-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]thiopyran-7-one.
What is the SMILES notation for 5-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]thiopyran-7-one?
The canonical SMILES for 5-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]thiopyran-7-one is CC1CC(=O)C2=C1CCCS2.
What is the InChIKey of 5-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]thiopyran-7-one?
The InChIKey is ZXMUJXMGJSVTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS/c1-6-5-8(10)9-7(6)3-2-4-11-9/h6H,2-5H2,1H3.
What are the key properties of 5-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]thiopyran-7-one?
5-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]thiopyran-7-one has a molecular weight of 168.26 g/mol, XLogP of 2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]thiopyran-7-one is sourced from PubChem (CID 101472978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).