2-[(4R,5R)-4,5-dimethyl-1,3-dioxolan-2-yl]-2-phenylsulfanyl-N-prop-2-enylacetamide

C16H21NO3S — CID 53348913

IUPAC2-[(4R,5R)-4,5-dimethyl-1,3-dioxolan-2-yl]-2-phenylsulfanyl-N-prop-2-enylacetamide
SMILESC=CCNC(=O)C(Sc1ccccc1)C1O[C@H](C)[C@@H](C)O1
InChIInChI=1S/C16H21NO3S/c1-4-10-17-15(18)14(16-19-11(2)12(3)20-16)21-13-8-6-5-7-9-13/h4-9,11-12,14,16H,1,10H2,2-3H3,(H,17,18)/t11-,12-,14?/m1/s1
InChIKeyISQDQMUDBGNLFC-QAYQGLBKSA-N
MW307.42 g/mol
LogP2.60
Rot. Bonds6

About 2-[(4R,5R)-4,5-dimethyl-1,3-dioxolan-2-yl]-2-phenylsulfanyl-N-prop-2-enylacetamide

2-[(4R,5R)-4,5-dimethyl-1,3-dioxolan-2-yl]-2-phenylsulfanyl-N-prop-2-enylacetamide (PubChem CID 53348913) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is 2-[(4R,5R)-4,5-dimethyl-1,3-dioxolan-2-yl]-2-phenylsulfanyl-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[(4R,5R)-4,5-dimethyl-1,3-dioxolan-2-yl]-2-phenylsulfanyl-N-prop-2-enylacetamide
PubChem CID53348913
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Name2-[(4R,5R)-4,5-dimethyl-1,3-dioxolan-2-yl]-2-phenylsulfanyl-N-prop-2-enylacetamide
SMILESC=CCNC(=O)C(Sc1ccccc1)C1O[C@H](C)[C@@H](C)O1
InChIInChI=1S/C16H21NO3S/c1-4-10-17-15(18)14(16-19-11(2)12(3)20-16)21-13-8-6-5-7-9-13/h4-9,11-12,14,16H,1,10H2,2-3H3,(H,17,18)/t11-,12-,14?/m1/s1
InChIKeyISQDQMUDBGNLFC-QAYQGLBKSA-N
XLogP2.60
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3,3-dimethoxy-2-phenylsulfanyl-N-prop-2-enylpropanamide
CID 53350098
2-[[(2S)-2-phenylsulfanylpropanoyl]amino]-N-prop-2-enylbenzamide
CID 34744685
3-amino-2-methyl-3-phenyl-N-prop-2-enylpropanamide
CID 80551795
2-(3-aminophenyl)sulfanyl-N-prop-2-enylpropanamide
CID 79134025
4-phenylsulfanylhept-6-en-2-one
CID 13093427
2-[(4R,6R)-4,6-dimethyl-1,3-dioxan-2-yl]-N,N-diphenyl-2-phenylsulfanylacetamide
CID 53348909
[3-benzoyloxy-1,4-dioxo-1,4-bis(prop-2-enylamino)butan-2-yl] benzoate
CID 18330840
(2R,3R)-2,3-bis(phenylmethoxy)-N,N'-bis(prop-2-enyl)butanediamide
CID 70218763
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-prop-2-enylpropanamide;hydrochloride
CID 120761740
2,3-dimethyl-4-oxo-4-(prop-2-enylamino)butanoic acid
CID 58883098
(2R)-2-(benzenesulfonyl)-N-(prop-2-enylcarbamoyl)propanamide
CID 129402685
[1,4-dioxo-3-(phenylcarbamoyloxy)-1,4-bis(prop-2-enylamino)butan-2-yl] N-phenylcarbamate
CID 18330839

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,5R)-4,5-dimethyl-1,3-dioxolan-2-yl]-2-phenylsulfanyl-N-prop-2-enylacetamide?
The IUPAC name of 2-[(4R,5R)-4,5-dimethyl-1,3-dioxolan-2-yl]-2-phenylsulfanyl-N-prop-2-enylacetamide (CID 53348913) is 2-[(4R,5R)-4,5-dimethyl-1,3-dioxolan-2-yl]-2-phenylsulfanyl-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[(4R,5R)-4,5-dimethyl-1,3-dioxolan-2-yl]-2-phenylsulfanyl-N-prop-2-enylacetamide?
The canonical SMILES for 2-[(4R,5R)-4,5-dimethyl-1,3-dioxolan-2-yl]-2-phenylsulfanyl-N-prop-2-enylacetamide is C=CCNC(=O)C(Sc1ccccc1)C1O[C@H](C)[C@@H](C)O1.
What is the InChIKey of 2-[(4R,5R)-4,5-dimethyl-1,3-dioxolan-2-yl]-2-phenylsulfanyl-N-prop-2-enylacetamide?
The InChIKey is ISQDQMUDBGNLFC-QAYQGLBKSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-4-10-17-15(18)14(16-19-11(2)12(3)20-16)21-13-8-6-5-7-9-13/h4-9,11-12,14,16H,1,10H2,2-3H3,(H,17,18)/t11-,12-,14?/m1/s1.
What are the key properties of 2-[(4R,5R)-4,5-dimethyl-1,3-dioxolan-2-yl]-2-phenylsulfanyl-N-prop-2-enylacetamide?
2-[(4R,5R)-4,5-dimethyl-1,3-dioxolan-2-yl]-2-phenylsulfanyl-N-prop-2-enylacetamide has a molecular weight of 307.42 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,5R)-4,5-dimethyl-1,3-dioxolan-2-yl]-2-phenylsulfanyl-N-prop-2-enylacetamide is sourced from PubChem (CID 53348913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).