5,5-dimethyl-7-methylsulfanyl-1,4-dioxepane

C8H16O2S — CID 123278904

IUPAC5,5-dimethyl-7-methylsulfanyl-1,4-dioxepane
SMILESCSC1CC(C)(C)OCCO1
InChIInChI=1S/C8H16O2S/c1-8(2)6-7(11-3)9-4-5-10-8/h7H,4-6H2,1-3H3
InChIKeySJNLPVAKFVANBA-UHFFFAOYSA-N
MW176.28 g/mol
LogP1.89
Rot. Bonds1

About 5,5-dimethyl-7-methylsulfanyl-1,4-dioxepane

5,5-dimethyl-7-methylsulfanyl-1,4-dioxepane (PubChem CID 123278904) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is 5,5-dimethyl-7-methylsulfanyl-1,4-dioxepane.

Molecular Properties

Compound Name5,5-dimethyl-7-methylsulfanyl-1,4-dioxepane
PubChem CID123278904
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Name5,5-dimethyl-7-methylsulfanyl-1,4-dioxepane
SMILESCSC1CC(C)(C)OCCO1
InChIInChI=1S/C8H16O2S/c1-8(2)6-7(11-3)9-4-5-10-8/h7H,4-6H2,1-3H3
InChIKeySJNLPVAKFVANBA-UHFFFAOYSA-N
XLogP1.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Methyl-1-(2-methyl-1-methylsulfanylpropan-2-yl)oxy-2-(methylsulfanylmethoxy)butane
CID 90296561
5,8-Dioxa-2-thiaspiro[3.6]decane
CID 118210315
2,6-Dioxa-10-thiaspiro[4.6]undecane
CID 118210487
6,10-Dioxa-2-thiaspiro[4.6]undecane
CID 118210737
3-Methoxy-3-methyl-1-(2-methylsulfanylethoxy)butane
CID 123384203
Chloro-[4-(2-methoxy-2-methylpropoxy)-4-methylpentyl]-dimethyl-lambda4-sulfane
CID 139548862
3-Methyl-1-[(2-methylpropan-2-yl)oxy]-3-(3-methylsulfanylpropoxy)butane
CID 156464465

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-7-methylsulfanyl-1,4-dioxepane?
The IUPAC name of 5,5-dimethyl-7-methylsulfanyl-1,4-dioxepane (CID 123278904) is 5,5-dimethyl-7-methylsulfanyl-1,4-dioxepane.
What is the SMILES notation for 5,5-dimethyl-7-methylsulfanyl-1,4-dioxepane?
The canonical SMILES for 5,5-dimethyl-7-methylsulfanyl-1,4-dioxepane is CSC1CC(C)(C)OCCO1.
What is the InChIKey of 5,5-dimethyl-7-methylsulfanyl-1,4-dioxepane?
The InChIKey is SJNLPVAKFVANBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c1-8(2)6-7(11-3)9-4-5-10-8/h7H,4-6H2,1-3H3.
What are the key properties of 5,5-dimethyl-7-methylsulfanyl-1,4-dioxepane?
5,5-dimethyl-7-methylsulfanyl-1,4-dioxepane has a molecular weight of 176.28 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-7-methylsulfanyl-1,4-dioxepane is sourced from PubChem (CID 123278904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).