7,7-dimethyl-2,3-dihydrocyclohepta[b][1,4]oxathiine

C11H14OS — CID 143422485

IUPAC7,7-dimethyl-2,3-dihydrocyclohepta[b][1,4]oxathiine
SMILESCC1(C)C=CC2=C(C=C1)SCCO2
InChIInChI=1S/C11H14OS/c1-11(2)5-3-9-10(4-6-11)13-8-7-12-9/h3-6H,7-8H2,1-2H3
InChIKeySPVDDUSZESAQMT-UHFFFAOYSA-N
MW194.30 g/mol
LogP3.11
Rot. Bonds

About 7,7-dimethyl-2,3-dihydrocyclohepta[b][1,4]oxathiine

7,7-dimethyl-2,3-dihydrocyclohepta[b][1,4]oxathiine (PubChem CID 143422485) has the molecular formula C11H14OS and a molecular weight of 194.30 g/mol. Its IUPAC name is 7,7-dimethyl-2,3-dihydrocyclohepta[b][1,4]oxathiine.

Molecular Properties

Compound Name7,7-dimethyl-2,3-dihydrocyclohepta[b][1,4]oxathiine
PubChem CID143422485
Molecular FormulaC11H14OS
Molecular Weight194.30 g/mol
Exact Mass194.08
IUPAC Name7,7-dimethyl-2,3-dihydrocyclohepta[b][1,4]oxathiine
SMILESCC1(C)C=CC2=C(C=C1)SCCO2
InChIInChI=1S/C11H14OS/c1-11(2)5-3-9-10(4-6-11)13-8-7-12-9/h3-6H,7-8H2,1-2H3
InChIKeySPVDDUSZESAQMT-UHFFFAOYSA-N
XLogP3.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7,7-dimethyl-3,4-dihydro-2H-cyclohepta[b]pyran;ethane
CID 143072426
2,2,3,3-tetrafluoro-7,7-dimethylcyclohepta[b][1,4]dioxine
CID 143542265
4,7,7-trimethyl-2,3-dihydro-[1,4]oxazino[3,2-b]azepine
CID 170582186
4,7,7-trimethyl-3,4-dihydro-2H-cyclohepta[b]pyran-3-ol
CID 142065636
2,2-difluoro-6,6-dimethyl-3H-cyclohepta[b]furan
CID 143598103
7,7-dimethyl-4H-cyclohepta[b]pyran
CID 163798911
(2S)-2,6,6-trimethyl-2,3-dihydrocyclohepta[b]furan
CID 154685717
5-methyl-2,3-dihydro-1,4-oxathiine
CID 12602857
2-methylidene-1,3-oxathiolane
CID 19853579
6-methyl-6-propan-2-yl-2,3-dihydrofuro[3,2-b]azepine
CID 156794082
10,10-dimethyl-4-azabicyclo[5.5.0]dodeca-1(7),8,11-triene
CID 139569197
6,6-dimethyl-2,3-dihydrofuro[2,3-b]azepine
CID 155204466

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-2,3-dihydrocyclohepta[b][1,4]oxathiine?
The IUPAC name of 7,7-dimethyl-2,3-dihydrocyclohepta[b][1,4]oxathiine (CID 143422485) is 7,7-dimethyl-2,3-dihydrocyclohepta[b][1,4]oxathiine.
What is the SMILES notation for 7,7-dimethyl-2,3-dihydrocyclohepta[b][1,4]oxathiine?
The canonical SMILES for 7,7-dimethyl-2,3-dihydrocyclohepta[b][1,4]oxathiine is CC1(C)C=CC2=C(C=C1)SCCO2.
What is the InChIKey of 7,7-dimethyl-2,3-dihydrocyclohepta[b][1,4]oxathiine?
The InChIKey is SPVDDUSZESAQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14OS/c1-11(2)5-3-9-10(4-6-11)13-8-7-12-9/h3-6H,7-8H2,1-2H3.
What are the key properties of 7,7-dimethyl-2,3-dihydrocyclohepta[b][1,4]oxathiine?
7,7-dimethyl-2,3-dihydrocyclohepta[b][1,4]oxathiine has a molecular weight of 194.30 g/mol, XLogP of 3.11, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-2,3-dihydrocyclohepta[b][1,4]oxathiine is sourced from PubChem (CID 143422485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).