(6S,7R)-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-one

C9H14O2S2 — CID 10878634

IUPAC(6S,7R)-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-one
SMILESC[C@H]1OC(=O)CC2(SCCS2)[C@H]1C
InChIInChI=1S/C9H14O2S2/c1-6-7(2)11-8(10)5-9(6)12-3-4-13-9/h6-7H,3-5H2,1-2H3/t6-,7+/m0/s1
InChIKeyCWPCCLNSHUJFTG-NKWVEPMBSA-N
MW218.34 g/mol
LogP2.13
Rot. Bonds

About (6S,7R)-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-one

(6S,7R)-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-one (PubChem CID 10878634) has the molecular formula C9H14O2S2 and a molecular weight of 218.34 g/mol. Its IUPAC name is (6S,7R)-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-one.

Molecular Properties

Compound Name(6S,7R)-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-one
PubChem CID10878634
Molecular FormulaC9H14O2S2
Molecular Weight218.34 g/mol
Exact Mass218.04
IUPAC Name(6S,7R)-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-one
SMILESC[C@H]1OC(=O)CC2(SCCS2)[C@H]1C
InChIInChI=1S/C9H14O2S2/c1-6-7(2)11-8(10)5-9(6)12-3-4-13-9/h6-7H,3-5H2,1-2H3/t6-,7+/m0/s1
InChIKeyCWPCCLNSHUJFTG-NKWVEPMBSA-N
XLogP2.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4R,5R,6R)-4-(1,3-dithiolan-2-yl)-5,6-dimethyloxan-2-one
CID 11117935
Tetrahydro-3-(2-(2-methyl-1,3-dithiolan-2-yl)ethyl)-2H-pyran-2-one
CID 11311178
Ethyl 6-[(3-methyl-6,10-dithiaspiro[4.5]decan-4-yl)oxy]hexanoate
CID 604180
Ethyl 6-[(2-methyl-6,10-dithiaspiro[4.5]dec-1-yl)oxy]hexanoate
CID 91729968
Ethyl 3-(2-oxotetrahydro-3-thiophenyl)propanoate
CID 11041823
(5R,6S)-4-ethylsulfanyl-5-methyl-6-propan-2-yloxan-2-one
CID 59832156
Ethyl 3-acetylsulfanyl-4-methylthiane-2-carboxylate
CID 139880201
5-(2-Ethylsulfanylethyl)oxan-2-one;4-(2-methylsulfanylethyl)oxolan-2-one
CID 142135512
5-[2-[2-[2-(5-Oxooxolan-3-yl)ethylsulfanyl]ethylsulfanyl]ethyl]oxan-2-one
CID 143048156
5,6-Dimethyl-4-(sulfanylmethylsulfanyl)oxan-2-one;ethane
CID 143150505
Ethane;4-ethylsulfanyl-5,6-dimethyloxan-2-one
CID 143427722
(9S)-9-methyl-8-oxa-1,4-dithiaspiro[4.5]decan-7-one
CID 10330557

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-one?
The IUPAC name of (6S,7R)-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-one (CID 10878634) is (6S,7R)-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-one.
What is the SMILES notation for (6S,7R)-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-one?
The canonical SMILES for (6S,7R)-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-one is C[C@H]1OC(=O)CC2(SCCS2)[C@H]1C.
What is the InChIKey of (6S,7R)-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-one?
The InChIKey is CWPCCLNSHUJFTG-NKWVEPMBSA-N. The full InChI is InChI=1S/C9H14O2S2/c1-6-7(2)11-8(10)5-9(6)12-3-4-13-9/h6-7H,3-5H2,1-2H3/t6-,7+/m0/s1.
What are the key properties of (6S,7R)-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-one?
(6S,7R)-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-one has a molecular weight of 218.34 g/mol, XLogP of 2.13, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-one is sourced from PubChem (CID 10878634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).