(4S,5R)-4-[(2R)-3-(benzenesulfonyl)-2-methylpropyl]-2,2-dimethyl-5-(2-methyl-1,3-dithian-2-yl)-1,3-dioxolane

C20H30O4S3 — CID 11697683

IUPAC(4S,5R)-4-[(2R)-3-(benzenesulfonyl)-2-methylpropyl]-2,2-dimethyl-5-(2-methyl-1,3-dithian-2-yl)-1,3-dioxolane
SMILESC[C@H](C[C@@H]1OC(C)(C)O[C@H]1C1(C)SCCCS1)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H30O4S3/c1-15(14-27(21,22)16-9-6-5-7-10-16)13-17-18(24-19(2,3)23-17)20(4)25-11-8-12-26-20/h5-7,9-10,15,17-18H,8,11-14H2,1-4H3/t15-,17+,18-/m1/s1
InChIKeyOWEDISQDYNKOGC-BPQIPLTHSA-N
MW430.66 g/mol
LogP4.59
Rot. Bonds6

About (4S,5R)-4-[(2R)-3-(benzenesulfonyl)-2-methylpropyl]-2,2-dimethyl-5-(2-methyl-1,3-dithian-2-yl)-1,3-dioxolane

(4S,5R)-4-[(2R)-3-(benzenesulfonyl)-2-methylpropyl]-2,2-dimethyl-5-(2-methyl-1,3-dithian-2-yl)-1,3-dioxolane (PubChem CID 11697683) has the molecular formula C20H30O4S3 and a molecular weight of 430.66 g/mol. Its IUPAC name is (4S,5R)-4-[(2R)-3-(benzenesulfonyl)-2-methylpropyl]-2,2-dimethyl-5-(2-methyl-1,3-dithian-2-yl)-1,3-dioxolane.

Molecular Properties

Compound Name(4S,5R)-4-[(2R)-3-(benzenesulfonyl)-2-methylpropyl]-2,2-dimethyl-5-(2-methyl-1,3-dithian-2-yl)-1,3-dioxolane
PubChem CID11697683
Molecular FormulaC20H30O4S3
Molecular Weight430.66 g/mol
Exact Mass430.13
IUPAC Name(4S,5R)-4-[(2R)-3-(benzenesulfonyl)-2-methylpropyl]-2,2-dimethyl-5-(2-methyl-1,3-dithian-2-yl)-1,3-dioxolane
SMILESC[C@H](C[C@@H]1OC(C)(C)O[C@H]1C1(C)SCCCS1)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H30O4S3/c1-15(14-27(21,22)16-9-6-5-7-10-16)13-17-18(24-19(2,3)23-17)20(4)25-11-8-12-26-20/h5-7,9-10,15,17-18H,8,11-14H2,1-4H3/t15-,17+,18-/m1/s1
InChIKeyOWEDISQDYNKOGC-BPQIPLTHSA-N
XLogP4.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.66
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4S,5R)-4-[(2R)-3-(benzenesulfonyl)-2-methylpropyl]-2,2-dimethyl-5-(2-methyl-1,3-dithian-2-yl)-1,3-dioxolane with MolForge

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Launch Full Analysis

Related Compounds

6-(Benzenesulfonylmethyl)-6-methyl-3,3-dipentyl-1,2,4-trioxane
CID 71597311
2,2,4,7a-Tetramethyl-6-(phenylsulfonyl)-3a,4,5,7a-tetrahydrobenzo[d][1,3]dioxole
CID 85341584
2-[2-(Benzenesulfonyl)-2-fluoroethyl]-5-butan-2-yloxy-1,4-dioxane
CID 151626620
(2R,3S,6R,8S,9R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecane
CID 10939278
(2R,3S,6R,8S,9R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,9-dimethyl-8-[(3S)-3-(2-methyl-1,3-dithian-2-yl)butyl]-1,7-dioxaspiro[5.5]undecane
CID 10951812
(2R,4R)-6-(benzenesulfonylmethyl)-4-methyl-2-propan-2-yloxy-3,4-dihydro-2H-pyran
CID 11109689
(4R)-4-[(2S)-1-(benzenesulfonyl)propan-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 11832967
1,3-Dioxolane, 2-methyl-2-[2-(phenylsulfonyl)ethyl]-
CID 12222743
8-(Benzenesulfonyl)-8-methyl-1,4-dioxaspiro[4.5]dec-6-ene
CID 13213582
[4-(Benzenesulfonyl)-5-methyl-1-(2-methyl-1,3-dioxolan-2-yl)hexan-3-yl] acetate
CID 13265393
(2R,3S)-6-(benzenesulfonyl)-2-[(2S)-butan-2-yl]-3-methyloxane
CID 14608964
(5R)-5-[2-(benzenesulfonyl)ethyl]-2,2,4,4-tetramethyl-1,3-dioxolane
CID 15161471

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[(2R)-3-(benzenesulfonyl)-2-methylpropyl]-2,2-dimethyl-5-(2-methyl-1,3-dithian-2-yl)-1,3-dioxolane?
The IUPAC name of (4S,5R)-4-[(2R)-3-(benzenesulfonyl)-2-methylpropyl]-2,2-dimethyl-5-(2-methyl-1,3-dithian-2-yl)-1,3-dioxolane (CID 11697683) is (4S,5R)-4-[(2R)-3-(benzenesulfonyl)-2-methylpropyl]-2,2-dimethyl-5-(2-methyl-1,3-dithian-2-yl)-1,3-dioxolane.
What is the SMILES notation for (4S,5R)-4-[(2R)-3-(benzenesulfonyl)-2-methylpropyl]-2,2-dimethyl-5-(2-methyl-1,3-dithian-2-yl)-1,3-dioxolane?
The canonical SMILES for (4S,5R)-4-[(2R)-3-(benzenesulfonyl)-2-methylpropyl]-2,2-dimethyl-5-(2-methyl-1,3-dithian-2-yl)-1,3-dioxolane is C[C@H](C[C@@H]1OC(C)(C)O[C@H]1C1(C)SCCCS1)CS(=O)(=O)c1ccccc1.
What is the InChIKey of (4S,5R)-4-[(2R)-3-(benzenesulfonyl)-2-methylpropyl]-2,2-dimethyl-5-(2-methyl-1,3-dithian-2-yl)-1,3-dioxolane?
The InChIKey is OWEDISQDYNKOGC-BPQIPLTHSA-N. The full InChI is InChI=1S/C20H30O4S3/c1-15(14-27(21,22)16-9-6-5-7-10-16)13-17-18(24-19(2,3)23-17)20(4)25-11-8-12-26-20/h5-7,9-10,15,17-18H,8,11-14H2,1-4H3/t15-,17+,18-/m1/s1.
What are the key properties of (4S,5R)-4-[(2R)-3-(benzenesulfonyl)-2-methylpropyl]-2,2-dimethyl-5-(2-methyl-1,3-dithian-2-yl)-1,3-dioxolane?
(4S,5R)-4-[(2R)-3-(benzenesulfonyl)-2-methylpropyl]-2,2-dimethyl-5-(2-methyl-1,3-dithian-2-yl)-1,3-dioxolane has a molecular weight of 430.66 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[(2R)-3-(benzenesulfonyl)-2-methylpropyl]-2,2-dimethyl-5-(2-methyl-1,3-dithian-2-yl)-1,3-dioxolane is sourced from PubChem (CID 11697683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).