(3aS,7aS)-7a-fluoro-2-methyl-3-methylsulfanyl-4,5,6,7-tetrahydro-3aH-inden-1-one

C11H15FOS — CID 11117406

IUPAC(3aS,7aS)-7a-fluoro-2-methyl-3-methylsulfanyl-4,5,6,7-tetrahydro-3aH-inden-1-one
SMILESCSC1=C(C)C(=O)[C@]2(F)CCCC[C@H]12
InChIInChI=1S/C11H15FOS/c1-7-9(14-2)8-5-3-4-6-11(8,12)10(7)13/h8H,3-6H2,1-2H3/t8-,11+/m1/s1
InChIKeyGBFLOTXANZXBPW-KCJUWKMLSA-N
MW214.30 g/mol
LogP3.10
Rot. Bonds1

About (3aS,7aS)-7a-fluoro-2-methyl-3-methylsulfanyl-4,5,6,7-tetrahydro-3aH-inden-1-one

(3aS,7aS)-7a-fluoro-2-methyl-3-methylsulfanyl-4,5,6,7-tetrahydro-3aH-inden-1-one (PubChem CID 11117406) has the molecular formula C11H15FOS and a molecular weight of 214.30 g/mol. Its IUPAC name is (3aS,7aS)-7a-fluoro-2-methyl-3-methylsulfanyl-4,5,6,7-tetrahydro-3aH-inden-1-one.

Molecular Properties

Compound Name(3aS,7aS)-7a-fluoro-2-methyl-3-methylsulfanyl-4,5,6,7-tetrahydro-3aH-inden-1-one
PubChem CID11117406
Molecular FormulaC11H15FOS
Molecular Weight214.30 g/mol
Exact Mass214.08
IUPAC Name(3aS,7aS)-7a-fluoro-2-methyl-3-methylsulfanyl-4,5,6,7-tetrahydro-3aH-inden-1-one
SMILESCSC1=C(C)C(=O)[C@]2(F)CCCC[C@H]12
InChIInChI=1S/C11H15FOS/c1-7-9(14-2)8-5-3-4-6-11(8,12)10(7)13/h8H,3-6H2,1-2H3/t8-,11+/m1/s1
InChIKeyGBFLOTXANZXBPW-KCJUWKMLSA-N
XLogP3.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aS,7aS)-7a-fluoro-2-methyl-3-methylsulfanyl-4,5,6,7-tetrahydro-3aH-inden-1-one with MolForge

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Related Compounds

5-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]thiopyran-7-one
CID 101472978
5-propyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]thiopyran-7-one
CID 102472315
2,5-dimethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]thiopyran-7-one
CID 121216117
3-Methylsulfanyl-1,4,5,6,7,7a-hexahydroinden-2-one
CID 86187073
(4bR,8aS)-2,3,6,7-tetramethyl-4b-(trimethyl-lambda4-sulfanyl)-4,5,8,8a-tetrahydro-1H-fluoren-9-one
CID 134458434
2,3,6,7-tetramethyl-4b-methylsulfanyl-4,5,8,8a-tetrahydro-1H-fluoren-9-one
CID 134458441
(2R,5S)-2,5-dimethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]thiopyran-7-one
CID 102578464
(5S)-5-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]thiopyran-7-one
CID 102578466
(5S)-5-propyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]thiopyran-7-one
CID 102578467

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-7a-fluoro-2-methyl-3-methylsulfanyl-4,5,6,7-tetrahydro-3aH-inden-1-one?
The IUPAC name of (3aS,7aS)-7a-fluoro-2-methyl-3-methylsulfanyl-4,5,6,7-tetrahydro-3aH-inden-1-one (CID 11117406) is (3aS,7aS)-7a-fluoro-2-methyl-3-methylsulfanyl-4,5,6,7-tetrahydro-3aH-inden-1-one.
What is the SMILES notation for (3aS,7aS)-7a-fluoro-2-methyl-3-methylsulfanyl-4,5,6,7-tetrahydro-3aH-inden-1-one?
The canonical SMILES for (3aS,7aS)-7a-fluoro-2-methyl-3-methylsulfanyl-4,5,6,7-tetrahydro-3aH-inden-1-one is CSC1=C(C)C(=O)[C@]2(F)CCCC[C@H]12.
What is the InChIKey of (3aS,7aS)-7a-fluoro-2-methyl-3-methylsulfanyl-4,5,6,7-tetrahydro-3aH-inden-1-one?
The InChIKey is GBFLOTXANZXBPW-KCJUWKMLSA-N. The full InChI is InChI=1S/C11H15FOS/c1-7-9(14-2)8-5-3-4-6-11(8,12)10(7)13/h8H,3-6H2,1-2H3/t8-,11+/m1/s1.
What are the key properties of (3aS,7aS)-7a-fluoro-2-methyl-3-methylsulfanyl-4,5,6,7-tetrahydro-3aH-inden-1-one?
(3aS,7aS)-7a-fluoro-2-methyl-3-methylsulfanyl-4,5,6,7-tetrahydro-3aH-inden-1-one has a molecular weight of 214.30 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-7a-fluoro-2-methyl-3-methylsulfanyl-4,5,6,7-tetrahydro-3aH-inden-1-one is sourced from PubChem (CID 11117406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).