6,6-dimethyl-3,4-dihydrocyclohepta[c][1,2,5]oxathiazine

C10H13NOS — CID 143335363

IUPAC6,6-dimethyl-3,4-dihydrocyclohepta[c][1,2,5]oxathiazine
SMILESCC1(C)C=CC=C2SOCNC2=C1
InChIInChI=1S/C10H13NOS/c1-10(2)5-3-4-9-8(6-10)11-7-12-13-9/h3-6,11H,7H2,1-2H3
InChIKeyKVTWSKYXWDCQIX-UHFFFAOYSA-N
MW195.29 g/mol
LogP2.58
Rot. Bonds

About 6,6-dimethyl-3,4-dihydrocyclohepta[c][1,2,5]oxathiazine

6,6-dimethyl-3,4-dihydrocyclohepta[c][1,2,5]oxathiazine (PubChem CID 143335363) has the molecular formula C10H13NOS and a molecular weight of 195.29 g/mol. Its IUPAC name is 6,6-dimethyl-3,4-dihydrocyclohepta[c][1,2,5]oxathiazine.

Molecular Properties

Compound Name6,6-dimethyl-3,4-dihydrocyclohepta[c][1,2,5]oxathiazine
PubChem CID143335363
Molecular FormulaC10H13NOS
Molecular Weight195.29 g/mol
Exact Mass195.07
IUPAC Name6,6-dimethyl-3,4-dihydrocyclohepta[c][1,2,5]oxathiazine
SMILESCC1(C)C=CC=C2SOCNC2=C1
InChIInChI=1S/C10H13NOS/c1-10(2)5-3-4-9-8(6-10)11-7-12-13-9/h3-6,11H,7H2,1-2H3
InChIKeyKVTWSKYXWDCQIX-UHFFFAOYSA-N
XLogP2.58
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8,8-dimethyl-1,2,3,4-tetrahydrocyclohepta[b]pyridine;ethane
CID 143347512
5,5-dimethylbicyclo[4.1.0]hepta-1,3-diene
CID 86733476
4,4,6,6-tetramethyl-1H-cyclohepta[b]pyridine
CID 166120455
8,8-dimethyl-3,4-dihydro-2H-cyclohepta[c]pyridine-1-thione
CID 143253436
8,8-dimethyl-4H-cyclohepta[d][1,3]dioxine
CID 170194792
8,8-dimethyl-4-propan-2-yl-3,4-dihydro-2H-cyclohepta[b]pyran
CID 157035372
N-(3,3-dimethyl-7-propylcyclohepta-1,4,6-trien-1-yl)formamide
CID 143335320
3-(1,7,7-trimethylcyclohepta[c]pyrazol-3-yl)piperidine-2,6-dione
CID 175620442
3,3,7-trimethyl-1,2-dihydroazepine
CID 129170627
2-cyclopropyl-4,4-dimethylazepine
CID 170421896
2,5,5-trimethylcyclohepta[c]pyrrole-1,3-dione
CID 129274969
tert-butyl N-(7-amino-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)carbamate
CID 143839671

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3,4-dihydrocyclohepta[c][1,2,5]oxathiazine?
The IUPAC name of 6,6-dimethyl-3,4-dihydrocyclohepta[c][1,2,5]oxathiazine (CID 143335363) is 6,6-dimethyl-3,4-dihydrocyclohepta[c][1,2,5]oxathiazine.
What is the SMILES notation for 6,6-dimethyl-3,4-dihydrocyclohepta[c][1,2,5]oxathiazine?
The canonical SMILES for 6,6-dimethyl-3,4-dihydrocyclohepta[c][1,2,5]oxathiazine is CC1(C)C=CC=C2SOCNC2=C1.
What is the InChIKey of 6,6-dimethyl-3,4-dihydrocyclohepta[c][1,2,5]oxathiazine?
The InChIKey is KVTWSKYXWDCQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NOS/c1-10(2)5-3-4-9-8(6-10)11-7-12-13-9/h3-6,11H,7H2,1-2H3.
What are the key properties of 6,6-dimethyl-3,4-dihydrocyclohepta[c][1,2,5]oxathiazine?
6,6-dimethyl-3,4-dihydrocyclohepta[c][1,2,5]oxathiazine has a molecular weight of 195.29 g/mol, XLogP of 2.58, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3,4-dihydrocyclohepta[c][1,2,5]oxathiazine is sourced from PubChem (CID 143335363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).