2-benzylsulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide

C13H17NO3S2 — CID 4026635

IUPAC2-benzylsulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESO=C(CSCc1ccccc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H17NO3S2/c15-13(14-12-6-7-19(16,17)10-12)9-18-8-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,14,15)
InChIKeyTXJZXVHRPKKTNM-UHFFFAOYSA-N
MW299.42 g/mol
LogP1.22
Rot. Bonds5

About 2-benzylsulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide

2-benzylsulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 4026635) has the molecular formula C13H17NO3S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID4026635
Molecular FormulaC13H17NO3S2
Molecular Weight299.42 g/mol
Exact Mass299.06
IUPAC Name2-benzylsulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESO=C(CSCc1ccccc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H17NO3S2/c15-13(14-12-6-7-19(16,17)10-12)9-18-8-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,14,15)
InChIKeyTXJZXVHRPKKTNM-UHFFFAOYSA-N
XLogP1.22
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-chlorophenyl)methylsulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 51168866
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 95207800
2-(dibenzylamino)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 51140167
2-(4-benzylpiperazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 30726667
N-(1,1-dioxothiolan-3-yl)-3-phenylsulfanylpropanamide
CID 51073754
2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8025269
N'-(1,1-dioxothiolan-3-yl)-2-phenylacetohydrazide
CID 3805798
3-(4-benzylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 109026321
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 9320670
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-phenylmethoxyphenoxy)acetamide
CID 6601801
N-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenyl)acetamide
CID 51240347

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-benzylsulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide (CID 4026635) is 2-benzylsulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-benzylsulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide is O=C(CSCc1ccccc1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 2-benzylsulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is TXJZXVHRPKKTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S2/c15-13(14-12-6-7-19(16,17)10-12)9-18-8-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,14,15).
What are the key properties of 2-benzylsulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide?
2-benzylsulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 299.42 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 4026635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).