(4S,5R,6S)-4-(1,3-dithiolan-2-yl)-5-hydroxy-6-methyloxan-2-one

C9H14O3S2 — CID 102167158

IUPAC(4S,5R,6S)-4-(1,3-dithiolan-2-yl)-5-hydroxy-6-methyloxan-2-one
SMILESC[C@@H]1OC(=O)C[C@H](C2SCCS2)[C@H]1O
InChIInChI=1S/C9H14O3S2/c1-5-8(11)6(4-7(10)12-5)9-13-2-3-14-9/h5-6,8-9,11H,2-4H2,1H3/t5-,6-,8-/m0/s1
InChIKeyIRVZEPHOZYJQDQ-HAFWLYHUSA-N
MW234.34 g/mol
LogP1.11
Rot. Bonds1

About (4S,5R,6S)-4-(1,3-dithiolan-2-yl)-5-hydroxy-6-methyloxan-2-one

(4S,5R,6S)-4-(1,3-dithiolan-2-yl)-5-hydroxy-6-methyloxan-2-one (PubChem CID 102167158) has the molecular formula C9H14O3S2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (4S,5R,6S)-4-(1,3-dithiolan-2-yl)-5-hydroxy-6-methyloxan-2-one.

Molecular Properties

Compound Name(4S,5R,6S)-4-(1,3-dithiolan-2-yl)-5-hydroxy-6-methyloxan-2-one
PubChem CID102167158
Molecular FormulaC9H14O3S2
Molecular Weight234.34 g/mol
Exact Mass234.04
IUPAC Name(4S,5R,6S)-4-(1,3-dithiolan-2-yl)-5-hydroxy-6-methyloxan-2-one
SMILESC[C@@H]1OC(=O)C[C@H](C2SCCS2)[C@H]1O
InChIInChI=1S/C9H14O3S2/c1-5-8(11)6(4-7(10)12-5)9-13-2-3-14-9/h5-6,8-9,11H,2-4H2,1H3/t5-,6-,8-/m0/s1
InChIKeyIRVZEPHOZYJQDQ-HAFWLYHUSA-N
XLogP1.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (1R,4S,5S,6S)-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylate
CID 10679169
Ethyl(4S,6S)-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylate
CID 66902461
2-(1,3-Dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylic acid
CID 130337784
(6S,7R)-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-one
CID 10878634
(3R,4R,5R)-5-[(1S)-1-(1,3-dithian-2-yl)ethyl]-3-hydroxy-4-methyloxolan-2-one
CID 11254043
Ethyl 4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylate
CID 77214931

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-4-(1,3-dithiolan-2-yl)-5-hydroxy-6-methyloxan-2-one?
The IUPAC name of (4S,5R,6S)-4-(1,3-dithiolan-2-yl)-5-hydroxy-6-methyloxan-2-one (CID 102167158) is (4S,5R,6S)-4-(1,3-dithiolan-2-yl)-5-hydroxy-6-methyloxan-2-one.
What is the SMILES notation for (4S,5R,6S)-4-(1,3-dithiolan-2-yl)-5-hydroxy-6-methyloxan-2-one?
The canonical SMILES for (4S,5R,6S)-4-(1,3-dithiolan-2-yl)-5-hydroxy-6-methyloxan-2-one is C[C@@H]1OC(=O)C[C@H](C2SCCS2)[C@H]1O.
What is the InChIKey of (4S,5R,6S)-4-(1,3-dithiolan-2-yl)-5-hydroxy-6-methyloxan-2-one?
The InChIKey is IRVZEPHOZYJQDQ-HAFWLYHUSA-N. The full InChI is InChI=1S/C9H14O3S2/c1-5-8(11)6(4-7(10)12-5)9-13-2-3-14-9/h5-6,8-9,11H,2-4H2,1H3/t5-,6-,8-/m0/s1.
What are the key properties of (4S,5R,6S)-4-(1,3-dithiolan-2-yl)-5-hydroxy-6-methyloxan-2-one?
(4S,5R,6S)-4-(1,3-dithiolan-2-yl)-5-hydroxy-6-methyloxan-2-one has a molecular weight of 234.34 g/mol, XLogP of 1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-4-(1,3-dithiolan-2-yl)-5-hydroxy-6-methyloxan-2-one is sourced from PubChem (CID 102167158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).