(9S)-9-methyl-8-oxa-1,4-dithiaspiro[4.5]decan-7-one

C8H12O2S2 — CID 10330557

IUPAC(9S)-9-methyl-8-oxa-1,4-dithiaspiro[4.5]decan-7-one
SMILESC[C@H]1CC2(CC(=O)O1)SCCS2
InChIInChI=1S/C8H12O2S2/c1-6-4-8(5-7(9)10-6)11-2-3-12-8/h6H,2-5H2,1H3/t6-/m0/s1
InChIKeyCRVVPRDLYJRFBW-LURJTMIESA-N
MW204.32 g/mol
LogP1.89
Rot. Bonds

About (9S)-9-methyl-8-oxa-1,4-dithiaspiro[4.5]decan-7-one

(9S)-9-methyl-8-oxa-1,4-dithiaspiro[4.5]decan-7-one (PubChem CID 10330557) has the molecular formula C8H12O2S2 and a molecular weight of 204.32 g/mol. Its IUPAC name is (9S)-9-methyl-8-oxa-1,4-dithiaspiro[4.5]decan-7-one.

Molecular Properties

Compound Name(9S)-9-methyl-8-oxa-1,4-dithiaspiro[4.5]decan-7-one
PubChem CID10330557
Molecular FormulaC8H12O2S2
Molecular Weight204.32 g/mol
Exact Mass204.03
IUPAC Name(9S)-9-methyl-8-oxa-1,4-dithiaspiro[4.5]decan-7-one
SMILESC[C@H]1CC2(CC(=O)O1)SCCS2
InChIInChI=1S/C8H12O2S2/c1-6-4-8(5-7(9)10-6)11-2-3-12-8/h6H,2-5H2,1H3/t6-/m0/s1
InChIKeyCRVVPRDLYJRFBW-LURJTMIESA-N
XLogP1.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-butyl-1,3-dithiane-2-carboxylate
CID 303708
6-(Methylsulfanylmethyl)oxan-2-one
CID 132551219
(4R,5R,6R)-4-(1,3-dithiolan-2-yl)-5,6-dimethyloxan-2-one
CID 11117935
Ethyl 3-(2-acetyl-1,3-dithian-2-yl)propanoate
CID 134877658
1,3-Dithiane, 2-(tetrahydrofuran-2-on-5-yl)-
CID 576635
Ethyl 2-(3-oxobutyl)-1,3-dithiane-2-carboxylate
CID 10244467
[5-(2-Methylsulfanyl-1,3-dithian-2-yl)-5-oxopentyl] acetate
CID 15054691
Ethyl 2-(2-propyl-1,3-dithiolan-2-yl)acetate
CID 20313064
Ethyl 2-(2-propyl-1,3-dithian-2-yl)acetate
CID 20313096
Ethyl 5-(1,3-dithian-2-yl)pentanoate
CID 53931511
Propan-2-yl thiane-2-carboxylate
CID 80595637
Ethyl 2-butyl-1,3-dithiolane-2-carboxylate
CID 150014521

Frequently Asked Questions

What is the IUPAC name of (9S)-9-methyl-8-oxa-1,4-dithiaspiro[4.5]decan-7-one?
The IUPAC name of (9S)-9-methyl-8-oxa-1,4-dithiaspiro[4.5]decan-7-one (CID 10330557) is (9S)-9-methyl-8-oxa-1,4-dithiaspiro[4.5]decan-7-one.
What is the SMILES notation for (9S)-9-methyl-8-oxa-1,4-dithiaspiro[4.5]decan-7-one?
The canonical SMILES for (9S)-9-methyl-8-oxa-1,4-dithiaspiro[4.5]decan-7-one is C[C@H]1CC2(CC(=O)O1)SCCS2.
What is the InChIKey of (9S)-9-methyl-8-oxa-1,4-dithiaspiro[4.5]decan-7-one?
The InChIKey is CRVVPRDLYJRFBW-LURJTMIESA-N. The full InChI is InChI=1S/C8H12O2S2/c1-6-4-8(5-7(9)10-6)11-2-3-12-8/h6H,2-5H2,1H3/t6-/m0/s1.
What are the key properties of (9S)-9-methyl-8-oxa-1,4-dithiaspiro[4.5]decan-7-one?
(9S)-9-methyl-8-oxa-1,4-dithiaspiro[4.5]decan-7-one has a molecular weight of 204.32 g/mol, XLogP of 1.89, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-methyl-8-oxa-1,4-dithiaspiro[4.5]decan-7-one is sourced from PubChem (CID 10330557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).