2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

C19H29NO3S2 — CID 8025269

IUPAC2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESCc1cc(C(C)(C)C)cc(C)c1CSCC(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H29NO3S2/c1-13-8-15(19(3,4)5)9-14(2)17(13)10-24-11-18(21)20-16-6-7-25(22,23)12-16/h8-9,16H,6-7,10-12H2,1-5H3,(H,20,21)/t16-/m1/s1
InChIKeyZTMIQDBTAHJIGD-MRXNPFEDSA-N
MW383.58 g/mol
LogP3.14
Rot. Bonds5

About 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 8025269) has the molecular formula C19H29NO3S2 and a molecular weight of 383.58 g/mol. Its IUPAC name is 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID8025269
Molecular FormulaC19H29NO3S2
Molecular Weight383.58 g/mol
Exact Mass383.16
IUPAC Name2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESCc1cc(C(C)(C)C)cc(C)c1CSCC(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H29NO3S2/c1-13-8-15(19(3,4)5)9-14(2)17(13)10-24-11-18(21)20-16-6-7-25(22,23)12-16/h8-9,16H,6-7,10-12H2,1-5H3,(H,20,21)/t16-/m1/s1
InChIKeyZTMIQDBTAHJIGD-MRXNPFEDSA-N
XLogP3.14
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.58
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide with MolForge

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Related Compounds

2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 95207800
2-benzylsulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4026635
2-[(3-chlorophenyl)methylsulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 51168866
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]acetamide
CID 95321073
N-(oxan-4-yl)-2-[(2,4,6-trimethylphenyl)methylsulfanyl]acetamide
CID 98364272
4-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-4-oxobutanamide
CID 110297964
2-(3-aminobutylsulfanyl)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 66233717
(2-bromo-3,5-ditert-butylphenyl)methyl N-(1,1-dioxothiolan-3-yl)carbamodithioate
CID 3402483
2-(4,5-dimethoxy-2-methylphenyl)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 110770066
N-[(3S)-1,1-dioxothiolan-3-yl]-2-iodoacetamide
CID 9196310
N-(1,1-dioxothiolan-3-yl)-2-[(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 110407095
N-[(1,1-dioxothiolan-3-yl)carbamoyl]-2-(2,4,6-trimethylphenyl)sulfanylacetamide
CID 18098536

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (CID 8025269) is 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is Cc1cc(C(C)(C)C)cc(C)c1CSCC(=O)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is ZTMIQDBTAHJIGD-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H29NO3S2/c1-13-8-15(19(3,4)5)9-14(2)17(13)10-24-11-18(21)20-16-6-7-25(22,23)12-16/h8-9,16H,6-7,10-12H2,1-5H3,(H,20,21)/t16-/m1/s1.
What are the key properties of 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 383.58 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 8025269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).