(3S,4S)-3-[(1S)-3-(1,3-dithian-2-yl)-1-hydroxy-3-methylbutyl]-4-hydroxyoxolan-2-one

C13H22O4S2 — CID 11023182

IUPAC(3S,4S)-3-[(1S)-3-(1,3-dithian-2-yl)-1-hydroxy-3-methylbutyl]-4-hydroxyoxolan-2-one
SMILESCC(C)(C[C@H](O)[C@@H]1C(=O)OC[C@H]1O)C1SCCCS1
InChIInChI=1S/C13H22O4S2/c1-13(2,12-18-4-3-5-19-12)6-8(14)10-9(15)7-17-11(10)16/h8-10,12,14-15H,3-7H2,1-2H3/t8-,9+,10-/m0/s1
InChIKeyQJMYVAZDKYQOCT-AEJSXWLSSA-N
MW306.45 g/mol
LogP1.49
Rot. Bonds4

About (3S,4S)-3-[(1S)-3-(1,3-dithian-2-yl)-1-hydroxy-3-methylbutyl]-4-hydroxyoxolan-2-one

(3S,4S)-3-[(1S)-3-(1,3-dithian-2-yl)-1-hydroxy-3-methylbutyl]-4-hydroxyoxolan-2-one (PubChem CID 11023182) has the molecular formula C13H22O4S2 and a molecular weight of 306.45 g/mol. Its IUPAC name is (3S,4S)-3-[(1S)-3-(1,3-dithian-2-yl)-1-hydroxy-3-methylbutyl]-4-hydroxyoxolan-2-one.

Molecular Properties

Compound Name(3S,4S)-3-[(1S)-3-(1,3-dithian-2-yl)-1-hydroxy-3-methylbutyl]-4-hydroxyoxolan-2-one
PubChem CID11023182
Molecular FormulaC13H22O4S2
Molecular Weight306.45 g/mol
Exact Mass306.10
IUPAC Name(3S,4S)-3-[(1S)-3-(1,3-dithian-2-yl)-1-hydroxy-3-methylbutyl]-4-hydroxyoxolan-2-one
SMILESCC(C)(C[C@H](O)[C@@H]1C(=O)OC[C@H]1O)C1SCCCS1
InChIInChI=1S/C13H22O4S2/c1-13(2,12-18-4-3-5-19-12)6-8(14)10-9(15)7-17-11(10)16/h8-10,12,14-15H,3-7H2,1-2H3/t8-,9+,10-/m0/s1
InChIKeyQJMYVAZDKYQOCT-AEJSXWLSSA-N
XLogP1.49
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S,4S)-3-[(1S)-3-(1,3-dithian-2-yl)-1-hydroxy-3-methylbutyl]-4-hydroxyoxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4S)-3-[(1R)-3-(1,3-dithian-2-yl)-1-hydroxy-3-methylbutyl]-4-hydroxyoxolan-2-one
CID 11098823
(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-3-(1,3-dithian-2-yl)-1-hydroxy-3-methylbutyl]oxolan-2-one
CID 11101877
2-Dimethylsulfonio-3,4-dihydroxy-2-(oxolan-2-yl)butanoate
CID 87691602
methyl (2S)-2-hydroxy-2-[(6S,7R,9R)-6,7,9-trimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl]acetate
CID 90207878
methyl (4S)-6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate
CID 118888782
Methyl 6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate
CID 118888801
methyl (2S,3R,4S,5S,6R)-6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate
CID 130359489
methyl (2S,3R,4S,5S)-6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate
CID 130360574
(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1S)-3-(1,3-dithian-2-yl)-1-hydroxy-3-methylbutyl]oxolan-2-one
CID 10927946
methyl (2S)-2-hydroxy-2-[(6S,7R,9R)-9-hydroxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl]acetate
CID 10946774
(3R,4R,5R)-5-[(1S)-1-(1,3-dithian-2-yl)ethyl]-3-hydroxy-4-methyloxolan-2-one
CID 11254043
[1-Carboxy-2,3-dihydroxy-1-(oxolan-2-yl)propyl]-dimethylsulfanium
CID 87691603

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[(1S)-3-(1,3-dithian-2-yl)-1-hydroxy-3-methylbutyl]-4-hydroxyoxolan-2-one?
The IUPAC name of (3S,4S)-3-[(1S)-3-(1,3-dithian-2-yl)-1-hydroxy-3-methylbutyl]-4-hydroxyoxolan-2-one (CID 11023182) is (3S,4S)-3-[(1S)-3-(1,3-dithian-2-yl)-1-hydroxy-3-methylbutyl]-4-hydroxyoxolan-2-one.
What is the SMILES notation for (3S,4S)-3-[(1S)-3-(1,3-dithian-2-yl)-1-hydroxy-3-methylbutyl]-4-hydroxyoxolan-2-one?
The canonical SMILES for (3S,4S)-3-[(1S)-3-(1,3-dithian-2-yl)-1-hydroxy-3-methylbutyl]-4-hydroxyoxolan-2-one is CC(C)(C[C@H](O)[C@@H]1C(=O)OC[C@H]1O)C1SCCCS1.
What is the InChIKey of (3S,4S)-3-[(1S)-3-(1,3-dithian-2-yl)-1-hydroxy-3-methylbutyl]-4-hydroxyoxolan-2-one?
The InChIKey is QJMYVAZDKYQOCT-AEJSXWLSSA-N. The full InChI is InChI=1S/C13H22O4S2/c1-13(2,12-18-4-3-5-19-12)6-8(14)10-9(15)7-17-11(10)16/h8-10,12,14-15H,3-7H2,1-2H3/t8-,9+,10-/m0/s1.
What are the key properties of (3S,4S)-3-[(1S)-3-(1,3-dithian-2-yl)-1-hydroxy-3-methylbutyl]-4-hydroxyoxolan-2-one?
(3S,4S)-3-[(1S)-3-(1,3-dithian-2-yl)-1-hydroxy-3-methylbutyl]-4-hydroxyoxolan-2-one has a molecular weight of 306.45 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[(1S)-3-(1,3-dithian-2-yl)-1-hydroxy-3-methylbutyl]-4-hydroxyoxolan-2-one is sourced from PubChem (CID 11023182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).