(4R,5R,6R)-4-(1,3-dithiolan-2-yl)-5,6-dimethyloxan-2-one

C10H16O2S2 — CID 11117935

IUPAC(4R,5R,6R)-4-(1,3-dithiolan-2-yl)-5,6-dimethyloxan-2-one
SMILESC[C@H]1[C@@H](C)OC(=O)C[C@H]1C1SCCS1
InChIInChI=1S/C10H16O2S2/c1-6-7(2)12-9(11)5-8(6)10-13-3-4-14-10/h6-8,10H,3-5H2,1-2H3/t6-,7+,8+/m0/s1
InChIKeyPTDCOTJDZOSQCG-XLPZGREQSA-N
MW232.37 g/mol
LogP2.38
Rot. Bonds1

About (4R,5R,6R)-4-(1,3-dithiolan-2-yl)-5,6-dimethyloxan-2-one

(4R,5R,6R)-4-(1,3-dithiolan-2-yl)-5,6-dimethyloxan-2-one (PubChem CID 11117935) has the molecular formula C10H16O2S2 and a molecular weight of 232.37 g/mol. Its IUPAC name is (4R,5R,6R)-4-(1,3-dithiolan-2-yl)-5,6-dimethyloxan-2-one.

Molecular Properties

Compound Name(4R,5R,6R)-4-(1,3-dithiolan-2-yl)-5,6-dimethyloxan-2-one
PubChem CID11117935
Molecular FormulaC10H16O2S2
Molecular Weight232.37 g/mol
Exact Mass232.06
IUPAC Name(4R,5R,6R)-4-(1,3-dithiolan-2-yl)-5,6-dimethyloxan-2-one
SMILESC[C@H]1[C@@H](C)OC(=O)C[C@H]1C1SCCS1
InChIInChI=1S/C10H16O2S2/c1-6-7(2)12-9(11)5-8(6)10-13-3-4-14-10/h6-8,10H,3-5H2,1-2H3/t6-,7+,8+/m0/s1
InChIKeyPTDCOTJDZOSQCG-XLPZGREQSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4R,5R,6R)-4-(1,3-dithiolan-2-yl)-5,6-dimethyloxan-2-one with MolForge

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Launch Full Analysis

Related Compounds

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
(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
Ethyl 2-methyl-3-(thiolan-3-yl)butanoate
CID 176838297
Ethyl 3-(thiolan-3-yl)butanoate
CID 176838369
(9S)-9-methyl-8-oxa-1,4-dithiaspiro[4.5]decan-7-one
CID 10330557

Frequently Asked Questions

What is the IUPAC name of (4R,5R,6R)-4-(1,3-dithiolan-2-yl)-5,6-dimethyloxan-2-one?
The IUPAC name of (4R,5R,6R)-4-(1,3-dithiolan-2-yl)-5,6-dimethyloxan-2-one (CID 11117935) is (4R,5R,6R)-4-(1,3-dithiolan-2-yl)-5,6-dimethyloxan-2-one.
What is the SMILES notation for (4R,5R,6R)-4-(1,3-dithiolan-2-yl)-5,6-dimethyloxan-2-one?
The canonical SMILES for (4R,5R,6R)-4-(1,3-dithiolan-2-yl)-5,6-dimethyloxan-2-one is C[C@H]1[C@@H](C)OC(=O)C[C@H]1C1SCCS1.
What is the InChIKey of (4R,5R,6R)-4-(1,3-dithiolan-2-yl)-5,6-dimethyloxan-2-one?
The InChIKey is PTDCOTJDZOSQCG-XLPZGREQSA-N. The full InChI is InChI=1S/C10H16O2S2/c1-6-7(2)12-9(11)5-8(6)10-13-3-4-14-10/h6-8,10H,3-5H2,1-2H3/t6-,7+,8+/m0/s1.
What are the key properties of (4R,5R,6R)-4-(1,3-dithiolan-2-yl)-5,6-dimethyloxan-2-one?
(4R,5R,6R)-4-(1,3-dithiolan-2-yl)-5,6-dimethyloxan-2-one has a molecular weight of 232.37 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6R)-4-(1,3-dithiolan-2-yl)-5,6-dimethyloxan-2-one is sourced from PubChem (CID 11117935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).