2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(3R)-3-phenylbutyl]acetamide

C16H23NO3S2 — CID 52835383

IUPAC2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(3R)-3-phenylbutyl]acetamide
SMILESC[C@H](CCNC(=O)CS[C@H]1CCS(=O)(=O)C1)c1ccccc1
InChIInChI=1S/C16H23NO3S2/c1-13(14-5-3-2-4-6-14)7-9-17-16(18)11-21-15-8-10-22(19,20)12-15/h2-6,13,15H,7-12H2,1H3,(H,17,18)/t13-,15+/m1/s1
InChIKeyVTOXLJZCOCAMNF-HIFRSBDPSA-N
MW341.50 g/mol
LogP2.22
Rot. Bonds7

About 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(3R)-3-phenylbutyl]acetamide

2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(3R)-3-phenylbutyl]acetamide (PubChem CID 52835383) has the molecular formula C16H23NO3S2 and a molecular weight of 341.50 g/mol. Its IUPAC name is 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(3R)-3-phenylbutyl]acetamide.

Molecular Properties

Compound Name2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(3R)-3-phenylbutyl]acetamide
PubChem CID52835383
Molecular FormulaC16H23NO3S2
Molecular Weight341.50 g/mol
Exact Mass341.11
IUPAC Name2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(3R)-3-phenylbutyl]acetamide
SMILESC[C@H](CCNC(=O)CS[C@H]1CCS(=O)(=O)C1)c1ccccc1
InChIInChI=1S/C16H23NO3S2/c1-13(14-5-3-2-4-6-14)7-9-17-16(18)11-21-15-8-10-22(19,20)12-15/h2-6,13,15H,7-12H2,1H3,(H,17,18)/t13-,15+/m1/s1
InChIKeyVTOXLJZCOCAMNF-HIFRSBDPSA-N
XLogP2.22
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3S)-3-phenylbutyl]acetamide
CID 95281062
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3S)-3-phenylbutyl]acetamide
CID 95281064
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(2-methyl-1-phenylpropyl)acetamide
CID 78812996
N-[(R)-cyclopentyl(phenyl)methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetamide
CID 52513872
2-(cyclopropylmethylamino)-N-(3-phenylbutyl)acetamide
CID 55152746
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide
CID 55407153
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(4-hydroxy-2-methylbutyl)acetamide
CID 66108411
N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetamide
CID 98720693
2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(2-methylphenyl)sulfonylacetamide
CID 94186594
N-(3-phenylbutyl)-2-(prop-2-ynylamino)acetamide
CID 79269795
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-methylacetamide
CID 47116316
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(2-phenylphenyl)acetamide
CID 3164029

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(3R)-3-phenylbutyl]acetamide?
The IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(3R)-3-phenylbutyl]acetamide (CID 52835383) is 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(3R)-3-phenylbutyl]acetamide.
What is the SMILES notation for 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(3R)-3-phenylbutyl]acetamide?
The canonical SMILES for 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(3R)-3-phenylbutyl]acetamide is C[C@H](CCNC(=O)CS[C@H]1CCS(=O)(=O)C1)c1ccccc1.
What is the InChIKey of 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(3R)-3-phenylbutyl]acetamide?
The InChIKey is VTOXLJZCOCAMNF-HIFRSBDPSA-N. The full InChI is InChI=1S/C16H23NO3S2/c1-13(14-5-3-2-4-6-14)7-9-17-16(18)11-21-15-8-10-22(19,20)12-15/h2-6,13,15H,7-12H2,1H3,(H,17,18)/t13-,15+/m1/s1.
What are the key properties of 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(3R)-3-phenylbutyl]acetamide?
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(3R)-3-phenylbutyl]acetamide has a molecular weight of 341.50 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(3R)-3-phenylbutyl]acetamide is sourced from PubChem (CID 52835383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).