2-methylsulfanyl-6-(oxiran-2-ylmethoxy)-7-oxabicyclo[2.2.1]heptane

C10H16O3S — CID 89213655

IUPAC2-methylsulfanyl-6-(oxiran-2-ylmethoxy)-7-oxabicyclo[2.2.1]heptane
SMILESCSC1CC2CC(OCC3CO3)C1O2
InChIInChI=1S/C10H16O3S/c1-14-9-3-6-2-8(10(9)13-6)12-5-7-4-11-7/h6-10H,2-5H2,1H3
InChIKeyQQHDIGGWWXWOCL-UHFFFAOYSA-N
MW216.30 g/mol
LogP1.06
Rot. Bonds4

About 2-methylsulfanyl-6-(oxiran-2-ylmethoxy)-7-oxabicyclo[2.2.1]heptane

2-methylsulfanyl-6-(oxiran-2-ylmethoxy)-7-oxabicyclo[2.2.1]heptane (PubChem CID 89213655) has the molecular formula C10H16O3S and a molecular weight of 216.30 g/mol. Its IUPAC name is 2-methylsulfanyl-6-(oxiran-2-ylmethoxy)-7-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-methylsulfanyl-6-(oxiran-2-ylmethoxy)-7-oxabicyclo[2.2.1]heptane
PubChem CID89213655
Molecular FormulaC10H16O3S
Molecular Weight216.30 g/mol
Exact Mass216.08
IUPAC Name2-methylsulfanyl-6-(oxiran-2-ylmethoxy)-7-oxabicyclo[2.2.1]heptane
SMILESCSC1CC2CC(OCC3CO3)C1O2
InChIInChI=1S/C10H16O3S/c1-14-9-3-6-2-8(10(9)13-6)12-5-7-4-11-7/h6-10H,2-5H2,1H3
InChIKeyQQHDIGGWWXWOCL-UHFFFAOYSA-N
XLogP1.06
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-(oxiran-2-ylmethoxy)-7-oxabicyclo[2.2.1]heptane
CID 59502486
2-methyl-3-(oxiran-2-ylmethoxy)oxetane
CID 175220948
(3S,3aR,6S,6aR)-3,6-bis(oxiran-2-ylmethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 21139666
(6R)-3,6-bis(oxiran-2-ylmethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 163672850
(2R)-2-[[(1R,2S)-2-[[(2S)-oxiran-2-yl]methoxy]cyclohexyl]oxymethyl]oxirane
CID 129448945
6,7-bis(oxiran-2-ylmethoxy)-3,8-dioxatricyclo[3.2.1.02,4]octane
CID 59502485
2-[(4-methyl-2-methylsulfanylcyclopentyl)methoxymethyl]oxirane
CID 89184934
3-(oxiran-2-ylmethoxy)oxiran-2-ol
CID 141311016
2-[[2,3,5,6-tetramethyl-4-(2,3,4,5,6-pentamethylcyclohexyl)cyclohexyl]oxymethyl]oxirane
CID 20656027
CID 59015329
CID 59015329
(3S,3aR,6R,6aR)-6-(oxiran-2-ylmethoxy)-3-prop-2-enoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 72700333
2-[[4-(methoxymethyl)cyclohexyl]oxymethyl]oxirane
CID 167078198

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-6-(oxiran-2-ylmethoxy)-7-oxabicyclo[2.2.1]heptane?
The IUPAC name of 2-methylsulfanyl-6-(oxiran-2-ylmethoxy)-7-oxabicyclo[2.2.1]heptane (CID 89213655) is 2-methylsulfanyl-6-(oxiran-2-ylmethoxy)-7-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-methylsulfanyl-6-(oxiran-2-ylmethoxy)-7-oxabicyclo[2.2.1]heptane?
The canonical SMILES for 2-methylsulfanyl-6-(oxiran-2-ylmethoxy)-7-oxabicyclo[2.2.1]heptane is CSC1CC2CC(OCC3CO3)C1O2.
What is the InChIKey of 2-methylsulfanyl-6-(oxiran-2-ylmethoxy)-7-oxabicyclo[2.2.1]heptane?
The InChIKey is QQHDIGGWWXWOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3S/c1-14-9-3-6-2-8(10(9)13-6)12-5-7-4-11-7/h6-10H,2-5H2,1H3.
What are the key properties of 2-methylsulfanyl-6-(oxiran-2-ylmethoxy)-7-oxabicyclo[2.2.1]heptane?
2-methylsulfanyl-6-(oxiran-2-ylmethoxy)-7-oxabicyclo[2.2.1]heptane has a molecular weight of 216.30 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6-(oxiran-2-ylmethoxy)-7-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 89213655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).