(3R,4S,5R)-4,5-dimethyl-1,6-dioxa-2-thiaspiro[2.4]heptan-7-one

C6H8O3S — CID 11513796

IUPAC(3R,4S,5R)-4,5-dimethyl-1,6-dioxa-2-thiaspiro[2.4]heptan-7-one
SMILESC[C@H]1OC(=O)[C@@]2(OS2)[C@H]1C
InChIInChI=1S/C6H8O3S/c1-3-4(2)8-5(7)6(3)9-10-6/h3-4H,1-2H3/t3-,4+,6+/m0/s1
InChIKeyCWXAJWVHGCHWCF-MRKVFDINSA-N
MW160.19 g/mol
LogP0.94
Rot. Bonds

About (3R,4S,5R)-4,5-dimethyl-1,6-dioxa-2-thiaspiro[2.4]heptan-7-one

(3R,4S,5R)-4,5-dimethyl-1,6-dioxa-2-thiaspiro[2.4]heptan-7-one (PubChem CID 11513796) has the molecular formula C6H8O3S and a molecular weight of 160.19 g/mol. Its IUPAC name is (3R,4S,5R)-4,5-dimethyl-1,6-dioxa-2-thiaspiro[2.4]heptan-7-one.

Molecular Properties

Compound Name(3R,4S,5R)-4,5-dimethyl-1,6-dioxa-2-thiaspiro[2.4]heptan-7-one
PubChem CID11513796
Molecular FormulaC6H8O3S
Molecular Weight160.19 g/mol
Exact Mass160.02
IUPAC Name(3R,4S,5R)-4,5-dimethyl-1,6-dioxa-2-thiaspiro[2.4]heptan-7-one
SMILESC[C@H]1OC(=O)[C@@]2(OS2)[C@H]1C
InChIInChI=1S/C6H8O3S/c1-3-4(2)8-5(7)6(3)9-10-6/h3-4H,1-2H3/t3-,4+,6+/m0/s1
InChIKeyCWXAJWVHGCHWCF-MRKVFDINSA-N
XLogP0.94
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.19
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(3S,4S,5S)-3-amino-3,4,5-trimethyloxolan-2-one
CID 163800814
(3R,4R,5S)-3-acetyl-3,4,5-trimethyloxolan-2-one
CID 102445769
3,4-dihydroxy-3,5-dimethyloxolan-2-one
CID 130144854
(3S,4S)-3,4-dimethyloxetan-2-one
CID 12501630
(3S,4R,5S)-3-(benzhydrylamino)-4,5-dimethyl-3-(trifluoromethyl)oxolan-2-one
CID 101266417
(3S,8S)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
CID 706401
3,3,5-trimethyloxolane-2,4-dione
CID 13439661
(3aR,4S,7S,7aR)-7-hydroxy-2,2,4,7-tetramethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one
CID 139081909
3,6-dimethyl-1,4-dioxane-2,5-dione
CID 7272
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 156591924
(3S,6S,9S,12S,15S,18S,21S)-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptaoxacyclohenicosane-2,5,8,11,14,17,20-heptone
CID 101423086
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 163835572

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-4,5-dimethyl-1,6-dioxa-2-thiaspiro[2.4]heptan-7-one?
The IUPAC name of (3R,4S,5R)-4,5-dimethyl-1,6-dioxa-2-thiaspiro[2.4]heptan-7-one (CID 11513796) is (3R,4S,5R)-4,5-dimethyl-1,6-dioxa-2-thiaspiro[2.4]heptan-7-one.
What is the SMILES notation for (3R,4S,5R)-4,5-dimethyl-1,6-dioxa-2-thiaspiro[2.4]heptan-7-one?
The canonical SMILES for (3R,4S,5R)-4,5-dimethyl-1,6-dioxa-2-thiaspiro[2.4]heptan-7-one is C[C@H]1OC(=O)[C@@]2(OS2)[C@H]1C.
What is the InChIKey of (3R,4S,5R)-4,5-dimethyl-1,6-dioxa-2-thiaspiro[2.4]heptan-7-one?
The InChIKey is CWXAJWVHGCHWCF-MRKVFDINSA-N. The full InChI is InChI=1S/C6H8O3S/c1-3-4(2)8-5(7)6(3)9-10-6/h3-4H,1-2H3/t3-,4+,6+/m0/s1.
What are the key properties of (3R,4S,5R)-4,5-dimethyl-1,6-dioxa-2-thiaspiro[2.4]heptan-7-one?
(3R,4S,5R)-4,5-dimethyl-1,6-dioxa-2-thiaspiro[2.4]heptan-7-one has a molecular weight of 160.19 g/mol, XLogP of 0.94, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-4,5-dimethyl-1,6-dioxa-2-thiaspiro[2.4]heptan-7-one is sourced from PubChem (CID 11513796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).