N-(4-tert-butylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-methylacetamide

C17H25NO3S2 — CID 52530451

IUPACN-(4-tert-butylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-methylacetamide
SMILESCN(C(=O)CS[C@@H]1CCS(=O)(=O)C1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H25NO3S2/c1-17(2,3)13-5-7-14(8-6-13)18(4)16(19)11-22-15-9-10-23(20,21)12-15/h5-8,15H,9-12H2,1-4H3/t15-/m1/s1
InChIKeyJRRJJZZKQAEVDN-OAHLLOKOSA-N
MW355.53 g/mol
LogP2.87
Rot. Bonds4

About N-(4-tert-butylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-methylacetamide

N-(4-tert-butylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-methylacetamide (PubChem CID 52530451) has the molecular formula C17H25NO3S2 and a molecular weight of 355.53 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-methylacetamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-methylacetamide
PubChem CID52530451
Molecular FormulaC17H25NO3S2
Molecular Weight355.53 g/mol
Exact Mass355.13
IUPAC NameN-(4-tert-butylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-methylacetamide
SMILESCN(C(=O)CS[C@@H]1CCS(=O)(=O)C1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H25NO3S2/c1-17(2,3)13-5-7-14(8-6-13)18(4)16(19)11-22-15-9-10-23(20,21)12-15/h5-8,15H,9-12H2,1-4H3/t15-/m1/s1
InChIKeyJRRJJZZKQAEVDN-OAHLLOKOSA-N
XLogP2.87
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylacetamide
CID 113476121
4-[[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-methylamino]methyl]-N-methylbenzamide
CID 8967890
N-(4-tert-butylphenyl)-2-(cyclopropylmethylamino)-N-methylacetamide
CID 119746815
N-tert-butyl-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide
CID 60666980
2-[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-methylamino]-N-(4-fluorophenyl)acetamide
CID 9426984
2-[[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-methylamino]-N-(4-fluorophenyl)acetamide
CID 9426983
N-(2,6-dimethylphenyl)-2-[[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-methylamino]acetamide
CID 9426123
N-(4-aminophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-methylacetamide
CID 43648422
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide
CID 63930411
ethyl 2-(1,1-dioxothiolan-3-yl)sulfanylacetate
CID 78912204
1-[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylethanone
CID 95782754
1-[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylethanone
CID 95782755

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-methylacetamide?
The IUPAC name of N-(4-tert-butylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-methylacetamide (CID 52530451) is N-(4-tert-butylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-methylacetamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-methylacetamide?
The canonical SMILES for N-(4-tert-butylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-methylacetamide is CN(C(=O)CS[C@@H]1CCS(=O)(=O)C1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-methylacetamide?
The InChIKey is JRRJJZZKQAEVDN-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H25NO3S2/c1-17(2,3)13-5-7-14(8-6-13)18(4)16(19)11-22-15-9-10-23(20,21)12-15/h5-8,15H,9-12H2,1-4H3/t15-/m1/s1.
What are the key properties of N-(4-tert-butylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-methylacetamide?
N-(4-tert-butylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-methylacetamide has a molecular weight of 355.53 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-methylacetamide is sourced from PubChem (CID 52530451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).