N-methyl-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide

C7H9NO2S2 — CID 88599729

IUPACN-methyl-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide
SMILESCNS(=O)(=O)C1=CC=CCC1=S
InChIInChI=1S/C7H9NO2S2/c1-8-12(9,10)7-5-3-2-4-6(7)11/h2-3,5,8H,4H2,1H3
InChIKeySSPVNUMPALYOJJ-UHFFFAOYSA-N
MW203.29 g/mol
LogP0.75
Rot. Bonds2

About N-methyl-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide

N-methyl-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide (PubChem CID 88599729) has the molecular formula C7H9NO2S2 and a molecular weight of 203.29 g/mol. Its IUPAC name is N-methyl-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide.

Molecular Properties

Compound NameN-methyl-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide
PubChem CID88599729
Molecular FormulaC7H9NO2S2
Molecular Weight203.29 g/mol
Exact Mass203.01
IUPAC NameN-methyl-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide
SMILESCNS(=O)(=O)C1=CC=CCC1=S
InChIInChI=1S/C7H9NO2S2/c1-8-12(9,10)7-5-3-2-4-6(7)11/h2-3,5,8H,4H2,1H3
InChIKeySSPVNUMPALYOJJ-UHFFFAOYSA-N
XLogP0.75
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-N-methylcyclohexa-1,3-diene-1-sulfonamide
CID 144797853
6-Sulfanylidenecyclohexa-1,3-diene-1-sulfonamide
CID 19086750
N-methylcyclohexa-1,3-diene-1-sulfonamide
CID 22282495
N-methylcyclopenta-1,4-diene-1-sulfonamide
CID 58109927
N-methylcyclohexa-2,4-diene-1-sulfonamide
CID 70317895
6-Sulfinylcyclohexa-1,3-diene-1-sulfonamide
CID 88427226
(4S)-N,4-dimethylcyclohexa-1,5-diene-1-sulfonamide
CID 89024059
N-methylcyclohexa-1,5-diene-1-sulfonamide
CID 89177335
3-chloro-N-methylcyclohexa-2,4-diene-1-sulfonamide
CID 117901041
5-iodo-N-methylcyclohexa-1,3-diene-1-sulfonamide
CID 117939407
(2E,4Z,6Z)-4-ethyl-N-methylocta-2,4,6-triene-3-sulfonamide
CID 139304214
N,2-dimethylcyclohexa-1,5-diene-1-sulfonamide;ethane
CID 142029980

Frequently Asked Questions

What is the IUPAC name of N-methyl-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide?
The IUPAC name of N-methyl-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide (CID 88599729) is N-methyl-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide.
What is the SMILES notation for N-methyl-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide?
The canonical SMILES for N-methyl-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide is CNS(=O)(=O)C1=CC=CCC1=S.
What is the InChIKey of N-methyl-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide?
The InChIKey is SSPVNUMPALYOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S2/c1-8-12(9,10)7-5-3-2-4-6(7)11/h2-3,5,8H,4H2,1H3.
What are the key properties of N-methyl-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide?
N-methyl-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide has a molecular weight of 203.29 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide is sourced from PubChem (CID 88599729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).