N-(4-methyl-1,1-dioxothian-4-yl)formamide

C7H13NO3S — CID 88855243

IUPACN-(4-methyl-1,1-dioxothian-4-yl)formamide
SMILESCC1(NC=O)CCS(=O)(=O)CC1
InChIInChI=1S/C7H13NO3S/c1-7(8-6-9)2-4-12(10,11)5-3-7/h6H,2-5H2,1H3,(H,8,9)
InChIKeyCHKFJVZCYNANTA-UHFFFAOYSA-N
MW191.25 g/mol
LogP-0.30
Rot. Bonds2

About N-(4-methyl-1,1-dioxothian-4-yl)formamide

N-(4-methyl-1,1-dioxothian-4-yl)formamide (PubChem CID 88855243) has the molecular formula C7H13NO3S and a molecular weight of 191.25 g/mol. Its IUPAC name is N-(4-methyl-1,1-dioxothian-4-yl)formamide.

Molecular Properties

Compound NameN-(4-methyl-1,1-dioxothian-4-yl)formamide
PubChem CID88855243
Molecular FormulaC7H13NO3S
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC NameN-(4-methyl-1,1-dioxothian-4-yl)formamide
SMILESCC1(NC=O)CCS(=O)(=O)CC1
InChIInChI=1S/C7H13NO3S/c1-7(8-6-9)2-4-12(10,11)5-3-7/h6H,2-5H2,1H3,(H,8,9)
InChIKeyCHKFJVZCYNANTA-UHFFFAOYSA-N
XLogP-0.30
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-1,1-dioxothian-4-yl)formamide?
The IUPAC name of N-(4-methyl-1,1-dioxothian-4-yl)formamide (CID 88855243) is N-(4-methyl-1,1-dioxothian-4-yl)formamide.
What is the SMILES notation for N-(4-methyl-1,1-dioxothian-4-yl)formamide?
The canonical SMILES for N-(4-methyl-1,1-dioxothian-4-yl)formamide is CC1(NC=O)CCS(=O)(=O)CC1.
What is the InChIKey of N-(4-methyl-1,1-dioxothian-4-yl)formamide?
The InChIKey is CHKFJVZCYNANTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3S/c1-7(8-6-9)2-4-12(10,11)5-3-7/h6H,2-5H2,1H3,(H,8,9).
What are the key properties of N-(4-methyl-1,1-dioxothian-4-yl)formamide?
N-(4-methyl-1,1-dioxothian-4-yl)formamide has a molecular weight of 191.25 g/mol, XLogP of -0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-1,1-dioxothian-4-yl)formamide is sourced from PubChem (CID 88855243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).