3-acetyl-2-benzylsulfanylthiolane-2-carboxamide

C14H17NO2S2 — CID 134929233

IUPAC3-acetyl-2-benzylsulfanylthiolane-2-carboxamide
SMILESCC(=O)C1CCSC1(SCc1ccccc1)C(N)=O
InChIInChI=1S/C14H17NO2S2/c1-10(16)12-7-8-18-14(12,13(15)17)19-9-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(H2,15,17)
InChIKeyAZHCKTVZXLDULG-UHFFFAOYSA-N
MW295.43 g/mol
LogP2.44
Rot. Bonds5

About 3-acetyl-2-benzylsulfanylthiolane-2-carboxamide

3-acetyl-2-benzylsulfanylthiolane-2-carboxamide (PubChem CID 134929233) has the molecular formula C14H17NO2S2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 3-acetyl-2-benzylsulfanylthiolane-2-carboxamide.

Molecular Properties

Compound Name3-acetyl-2-benzylsulfanylthiolane-2-carboxamide
PubChem CID134929233
Molecular FormulaC14H17NO2S2
Molecular Weight295.43 g/mol
Exact Mass295.07
IUPAC Name3-acetyl-2-benzylsulfanylthiolane-2-carboxamide
SMILESCC(=O)C1CCSC1(SCc1ccccc1)C(N)=O
InChIInChI=1S/C14H17NO2S2/c1-10(16)12-7-8-18-14(12,13(15)17)19-9-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(H2,15,17)
InChIKeyAZHCKTVZXLDULG-UHFFFAOYSA-N
XLogP2.44
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Benzylsulfanyl-3-cyanothiolane-2-carboxamide
CID 134929312
Methyl 2-benzylsulfanyl-2-carbamoylthiolane-3-carboxylate
CID 134930052
6-ethylsulfanyl-4-oxo-2-[(E)-2-phenylethenyl]-2,3-dihydrothiopyran-5-carboxamide
CID 101865822
(2R,3R)-2-methyl-3-phenylthiolane-2-carboxamide
CID 138985159
2-(2-Oxopropylsulfanyl)-2-phenylacetamide
CID 72112783
3-Benzylsulfanyl-2-methylbutanamide
CID 15091652
S-(3-amino-2-benzyl-3-oxopropyl) ethanethioate
CID 21622771
S-(1-amino-1-oxo-3-phenylpropan-2-yl) ethanethioate
CID 22238786
3-Phenyl-2-propylsulfanylpropanamide
CID 22751595
S-(2-carbamoyl-3-phenylpentyl) ethanethioate
CID 57121278
S-(2-carbamoyl-3-phenylbutyl) ethanethioate
CID 57249262
(2Z)-9-benzyl-12-methyl-8,11-dioxo-N-phosphanyl-1-thiacyclotridec-2-ene-6-carboxamide
CID 57995803

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-benzylsulfanylthiolane-2-carboxamide?
The IUPAC name of 3-acetyl-2-benzylsulfanylthiolane-2-carboxamide (CID 134929233) is 3-acetyl-2-benzylsulfanylthiolane-2-carboxamide.
What is the SMILES notation for 3-acetyl-2-benzylsulfanylthiolane-2-carboxamide?
The canonical SMILES for 3-acetyl-2-benzylsulfanylthiolane-2-carboxamide is CC(=O)C1CCSC1(SCc1ccccc1)C(N)=O.
What is the InChIKey of 3-acetyl-2-benzylsulfanylthiolane-2-carboxamide?
The InChIKey is AZHCKTVZXLDULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S2/c1-10(16)12-7-8-18-14(12,13(15)17)19-9-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(H2,15,17).
What are the key properties of 3-acetyl-2-benzylsulfanylthiolane-2-carboxamide?
3-acetyl-2-benzylsulfanylthiolane-2-carboxamide has a molecular weight of 295.43 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-benzylsulfanylthiolane-2-carboxamide is sourced from PubChem (CID 134929233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).