N-[(1,1-dioxothiolan-2-yl)methyl]-2-methyl-5-sulfanylbenzamide

C13H17NO3S2 — CID 107032927

IUPACN-[(1,1-dioxothiolan-2-yl)methyl]-2-methyl-5-sulfanylbenzamide
SMILESCc1ccc(S)cc1C(=O)NCC1CCCS1(=O)=O
InChIInChI=1S/C13H17NO3S2/c1-9-4-5-10(18)7-12(9)13(15)14-8-11-3-2-6-19(11,16)17/h4-5,7,11,18H,2-3,6,8H2,1H3,(H,14,15)
InChIKeyAFYZIXCUHUEFNX-UHFFFAOYSA-N
MW299.42 g/mol
LogP1.59
Rot. Bonds3

About N-[(1,1-dioxothiolan-2-yl)methyl]-2-methyl-5-sulfanylbenzamide

N-[(1,1-dioxothiolan-2-yl)methyl]-2-methyl-5-sulfanylbenzamide (PubChem CID 107032927) has the molecular formula C13H17NO3S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-2-yl)methyl]-2-methyl-5-sulfanylbenzamide.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-2-yl)methyl]-2-methyl-5-sulfanylbenzamide
PubChem CID107032927
Molecular FormulaC13H17NO3S2
Molecular Weight299.42 g/mol
Exact Mass299.06
IUPAC NameN-[(1,1-dioxothiolan-2-yl)methyl]-2-methyl-5-sulfanylbenzamide
SMILESCc1ccc(S)cc1C(=O)NCC1CCCS1(=O)=O
InChIInChI=1S/C13H17NO3S2/c1-9-4-5-10(18)7-12(9)13(15)14-8-11-3-2-6-19(11,16)17/h4-5,7,11,18H,2-3,6,8H2,1H3,(H,14,15)
InChIKeyAFYZIXCUHUEFNX-UHFFFAOYSA-N
XLogP1.59
TPSA63.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[(1,1-dioxothiolan-2-yl)methyl]-2-hydroxy-3-methylbenzamide
CID 81040165
N-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-5-sulfanylbenzamide
CID 107028005
N-[(1,1-dioxothiolan-2-yl)methyl]-2-fluoro-3-methylbenzamide
CID 81344083
N-[(1,1-dioxothiolan-2-yl)methyl]-2-fluoro-5-methylbenzamide
CID 81038448
N-[(1,1-dioxothiolan-2-yl)methyl]-2,5-dihydroxybenzamide
CID 107723405
2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-hydroxybenzamide
CID 106502019
2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-5-fluorobenzamide
CID 81041232
N-[(1,1-dioxothiolan-2-yl)methyl]-2-(ethylamino)benzamide
CID 81039861
N-[(1,1-dioxothian-2-yl)methyl]-4-fluoro-2,6-dimethylbenzamide
CID 138035017
N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-5-sulfanylbenzamide
CID 107023461
N-[(1,1-dioxothiolan-2-yl)methyl]-3-(methylamino)pyridine-4-carboxamide
CID 105070801
N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2-methyl-5-sulfanylbenzamide
CID 107034278

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-2-methyl-5-sulfanylbenzamide?
The IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-2-methyl-5-sulfanylbenzamide (CID 107032927) is N-[(1,1-dioxothiolan-2-yl)methyl]-2-methyl-5-sulfanylbenzamide.
What is the SMILES notation for N-[(1,1-dioxothiolan-2-yl)methyl]-2-methyl-5-sulfanylbenzamide?
The canonical SMILES for N-[(1,1-dioxothiolan-2-yl)methyl]-2-methyl-5-sulfanylbenzamide is Cc1ccc(S)cc1C(=O)NCC1CCCS1(=O)=O.
What is the InChIKey of N-[(1,1-dioxothiolan-2-yl)methyl]-2-methyl-5-sulfanylbenzamide?
The InChIKey is AFYZIXCUHUEFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S2/c1-9-4-5-10(18)7-12(9)13(15)14-8-11-3-2-6-19(11,16)17/h4-5,7,11,18H,2-3,6,8H2,1H3,(H,14,15).
What are the key properties of N-[(1,1-dioxothiolan-2-yl)methyl]-2-methyl-5-sulfanylbenzamide?
N-[(1,1-dioxothiolan-2-yl)methyl]-2-methyl-5-sulfanylbenzamide has a molecular weight of 299.42 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-2-yl)methyl]-2-methyl-5-sulfanylbenzamide is sourced from PubChem (CID 107032927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).