(3R)-2-(benzenesulfonyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1,3-dithian-2-yl)butan-1-one

C19H26O5S3 — CID 134875057

IUPAC(3R)-2-(benzenesulfonyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1,3-dithian-2-yl)butan-1-one
SMILESC[C@@H](C1SCCCS1)C(C(=O)[C@@H]1COC(C)(C)O1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H26O5S3/c1-13(18-25-10-7-11-26-18)17(16(20)15-12-23-19(2,3)24-15)27(21,22)14-8-5-4-6-9-14/h4-6,8-9,13,15,17-18H,7,10-12H2,1-3H3/t13-,15+,17?/m1/s1
InChIKeyHNWUIXKKVORRGW-LYFVRQJISA-N
MW430.61 g/mol
LogP3.38
Rot. Bonds6

About (3R)-2-(benzenesulfonyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1,3-dithian-2-yl)butan-1-one

(3R)-2-(benzenesulfonyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1,3-dithian-2-yl)butan-1-one (PubChem CID 134875057) has the molecular formula C19H26O5S3 and a molecular weight of 430.61 g/mol. Its IUPAC name is (3R)-2-(benzenesulfonyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1,3-dithian-2-yl)butan-1-one.

Molecular Properties

Compound Name(3R)-2-(benzenesulfonyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1,3-dithian-2-yl)butan-1-one
PubChem CID134875057
Molecular FormulaC19H26O5S3
Molecular Weight430.61 g/mol
Exact Mass430.09
IUPAC Name(3R)-2-(benzenesulfonyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1,3-dithian-2-yl)butan-1-one
SMILESC[C@@H](C1SCCCS1)C(C(=O)[C@@H]1COC(C)(C)O1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H26O5S3/c1-13(18-25-10-7-11-26-18)17(16(20)15-12-23-19(2,3)24-15)27(21,22)14-8-5-4-6-9-14/h4-6,8-9,13,15,17-18H,7,10-12H2,1-3H3/t13-,15+,17?/m1/s1
InChIKeyHNWUIXKKVORRGW-LYFVRQJISA-N
XLogP3.38
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.61
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3R)-2-(benzenesulfonyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1,3-dithian-2-yl)butan-1-one with MolForge

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Launch Full Analysis

Related Compounds

4-(Benzenesulfonylmethyl)-5,5-dimethyl-2-propoxyoxolan-3-one
CID 156632756
2-(benzenesulfonyl)-1-[(4S,5S)-5-[2-(benzenesulfonyl)acetyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
CID 10917623
(4S,5R)-4-[(2R)-3-(benzenesulfonyl)-2-methylpropyl]-2,2-dimethyl-5-(2-methyl-1,3-dithian-2-yl)-1,3-dioxolane
CID 11697683
4-(Benzenesulfonyl)-1-(1,3-dioxolan-2-yl)pentan-2-one
CID 14682673
(2R,5S)-5-[2-(benzenesulfonyl)ethyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-one
CID 54672474
methyl (2S,5R,6R)-2-[3-(benzenesulfinyl)propyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate
CID 101505253
(5S,7R,8R)-3-(benzenesulfinyl)-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]decan-4-one
CID 101505254

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(benzenesulfonyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1,3-dithian-2-yl)butan-1-one?
The IUPAC name of (3R)-2-(benzenesulfonyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1,3-dithian-2-yl)butan-1-one (CID 134875057) is (3R)-2-(benzenesulfonyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1,3-dithian-2-yl)butan-1-one.
What is the SMILES notation for (3R)-2-(benzenesulfonyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1,3-dithian-2-yl)butan-1-one?
The canonical SMILES for (3R)-2-(benzenesulfonyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1,3-dithian-2-yl)butan-1-one is C[C@@H](C1SCCCS1)C(C(=O)[C@@H]1COC(C)(C)O1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (3R)-2-(benzenesulfonyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1,3-dithian-2-yl)butan-1-one?
The InChIKey is HNWUIXKKVORRGW-LYFVRQJISA-N. The full InChI is InChI=1S/C19H26O5S3/c1-13(18-25-10-7-11-26-18)17(16(20)15-12-23-19(2,3)24-15)27(21,22)14-8-5-4-6-9-14/h4-6,8-9,13,15,17-18H,7,10-12H2,1-3H3/t13-,15+,17?/m1/s1.
What are the key properties of (3R)-2-(benzenesulfonyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1,3-dithian-2-yl)butan-1-one?
(3R)-2-(benzenesulfonyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1,3-dithian-2-yl)butan-1-one has a molecular weight of 430.61 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(benzenesulfonyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1,3-dithian-2-yl)butan-1-one is sourced from PubChem (CID 134875057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).