(3aS,7aS)-7a-methyl-2,3,3a,4,6,7-hexahydro-1-benzothiophen-5-one

C9H14OS — CID 102318785

IUPAC(3aS,7aS)-7a-methyl-2,3,3a,4,6,7-hexahydro-1-benzothiophen-5-one
SMILESC[C@]12CCC(=O)C[C@H]1CCS2
InChIInChI=1S/C9H14OS/c1-9-4-2-8(10)6-7(9)3-5-11-9/h7H,2-6H2,1H3/t7-,9+/m1/s1
InChIKeyWAKMIKSWQAQPMV-APPZFPTMSA-N
MW170.28 g/mol
LogP2.25
Rot. Bonds

About (3aS,7aS)-7a-methyl-2,3,3a,4,6,7-hexahydro-1-benzothiophen-5-one

(3aS,7aS)-7a-methyl-2,3,3a,4,6,7-hexahydro-1-benzothiophen-5-one (PubChem CID 102318785) has the molecular formula C9H14OS and a molecular weight of 170.28 g/mol. Its IUPAC name is (3aS,7aS)-7a-methyl-2,3,3a,4,6,7-hexahydro-1-benzothiophen-5-one.

Molecular Properties

Compound Name(3aS,7aS)-7a-methyl-2,3,3a,4,6,7-hexahydro-1-benzothiophen-5-one
PubChem CID102318785
Molecular FormulaC9H14OS
Molecular Weight170.28 g/mol
Exact Mass170.08
IUPAC Name(3aS,7aS)-7a-methyl-2,3,3a,4,6,7-hexahydro-1-benzothiophen-5-one
SMILESC[C@]12CCC(=O)C[C@H]1CCS2
InChIInChI=1S/C9H14OS/c1-9-4-2-8(10)6-7(9)3-5-11-9/h7H,2-6H2,1H3/t7-,9+/m1/s1
InChIKeyWAKMIKSWQAQPMV-APPZFPTMSA-N
XLogP2.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,8a-dimethyl-3,4,4a,5,7,8-hexahydro-1H-isoquinolin-6-one
CID 143082204
7'a-methylspiro[1,3-dioxolane-2,1'-2,3,3a,4,6,7-hexahydroindene]-5'-one
CID 13412952
(4aS,8aS)-4a-methyl-3,4,8,8a-tetrahydro-1H-naphthalene-2,7-dione
CID 11030378
(3aR,7aS)-7a-ethyl-2,3,3a,4,6,7-hexahydroindene-1,5-dione
CID 102589367
(4aR,8aS)-4a-methyl-3,4,8,8a-tetrahydro-1H-naphthalene-2,7-dione
CID 130985820
4,4,7,7-tetramethylcyclononan-1-one
CID 21241719
(7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-1-yl)methyl acetate
CID 13062720
(4aR,6aR,7aS,10aS,11aR,11bR)-7a,11b-dimethyl-2,4,4a,5,6,6a,7,9,10,10a,11,11a-dodecahydro-1H-cyclopenta[b]phenanthrene-3,8-dione
CID 90388246
(1S)-2,2-dimethyl-5-oxocyclohexane-1-carbaldehyde
CID 45083822
(5S,10S,13R,14S)-10-methyl-1,2,4,5,6,7,11,12,13,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 11868052
(5S,10R,13S,14S)-10-methyl-1,2,4,5,6,7,11,12,13,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 11868053
(5R,10S,13S,14S)-10,13-dimethyl-1,2,4,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 11868195

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-7a-methyl-2,3,3a,4,6,7-hexahydro-1-benzothiophen-5-one?
The IUPAC name of (3aS,7aS)-7a-methyl-2,3,3a,4,6,7-hexahydro-1-benzothiophen-5-one (CID 102318785) is (3aS,7aS)-7a-methyl-2,3,3a,4,6,7-hexahydro-1-benzothiophen-5-one.
What is the SMILES notation for (3aS,7aS)-7a-methyl-2,3,3a,4,6,7-hexahydro-1-benzothiophen-5-one?
The canonical SMILES for (3aS,7aS)-7a-methyl-2,3,3a,4,6,7-hexahydro-1-benzothiophen-5-one is C[C@]12CCC(=O)C[C@H]1CCS2.
What is the InChIKey of (3aS,7aS)-7a-methyl-2,3,3a,4,6,7-hexahydro-1-benzothiophen-5-one?
The InChIKey is WAKMIKSWQAQPMV-APPZFPTMSA-N. The full InChI is InChI=1S/C9H14OS/c1-9-4-2-8(10)6-7(9)3-5-11-9/h7H,2-6H2,1H3/t7-,9+/m1/s1.
What are the key properties of (3aS,7aS)-7a-methyl-2,3,3a,4,6,7-hexahydro-1-benzothiophen-5-one?
(3aS,7aS)-7a-methyl-2,3,3a,4,6,7-hexahydro-1-benzothiophen-5-one has a molecular weight of 170.28 g/mol, XLogP of 2.25, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-7a-methyl-2,3,3a,4,6,7-hexahydro-1-benzothiophen-5-one is sourced from PubChem (CID 102318785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).