3-methyl-1-(2-methylpropyl)-7-propan-2-yl-2-oxa-5-thiabicyclo[2.2.1]heptane

C13H24OS — CID 58260126

IUPAC3-methyl-1-(2-methylpropyl)-7-propan-2-yl-2-oxa-5-thiabicyclo[2.2.1]heptane
SMILESCC(C)CC12CSC(C(C)O1)C2C(C)C
InChIInChI=1S/C13H24OS/c1-8(2)6-13-7-15-12(10(5)14-13)11(13)9(3)4/h8-12H,6-7H2,1-5H3
InChIKeyDKEDNPXAUXELBV-UHFFFAOYSA-N
MW228.40 g/mol
LogP3.58
Rot. Bonds3

About 3-methyl-1-(2-methylpropyl)-7-propan-2-yl-2-oxa-5-thiabicyclo[2.2.1]heptane

3-methyl-1-(2-methylpropyl)-7-propan-2-yl-2-oxa-5-thiabicyclo[2.2.1]heptane (PubChem CID 58260126) has the molecular formula C13H24OS and a molecular weight of 228.40 g/mol. Its IUPAC name is 3-methyl-1-(2-methylpropyl)-7-propan-2-yl-2-oxa-5-thiabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name3-methyl-1-(2-methylpropyl)-7-propan-2-yl-2-oxa-5-thiabicyclo[2.2.1]heptane
PubChem CID58260126
Molecular FormulaC13H24OS
Molecular Weight228.40 g/mol
Exact Mass228.15
IUPAC Name3-methyl-1-(2-methylpropyl)-7-propan-2-yl-2-oxa-5-thiabicyclo[2.2.1]heptane
SMILESCC(C)CC12CSC(C(C)O1)C2C(C)C
InChIInChI=1S/C13H24OS/c1-8(2)6-13-7-15-12(10(5)14-13)11(13)9(3)4/h8-12H,6-7H2,1-5H3
InChIKeyDKEDNPXAUXELBV-UHFFFAOYSA-N
XLogP3.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methylpropyl)-7-propan-2-yl-2-oxa-5-thiabicyclo[2.2.1]heptane?
The IUPAC name of 3-methyl-1-(2-methylpropyl)-7-propan-2-yl-2-oxa-5-thiabicyclo[2.2.1]heptane (CID 58260126) is 3-methyl-1-(2-methylpropyl)-7-propan-2-yl-2-oxa-5-thiabicyclo[2.2.1]heptane.
What is the SMILES notation for 3-methyl-1-(2-methylpropyl)-7-propan-2-yl-2-oxa-5-thiabicyclo[2.2.1]heptane?
The canonical SMILES for 3-methyl-1-(2-methylpropyl)-7-propan-2-yl-2-oxa-5-thiabicyclo[2.2.1]heptane is CC(C)CC12CSC(C(C)O1)C2C(C)C.
What is the InChIKey of 3-methyl-1-(2-methylpropyl)-7-propan-2-yl-2-oxa-5-thiabicyclo[2.2.1]heptane?
The InChIKey is DKEDNPXAUXELBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24OS/c1-8(2)6-13-7-15-12(10(5)14-13)11(13)9(3)4/h8-12H,6-7H2,1-5H3.
What are the key properties of 3-methyl-1-(2-methylpropyl)-7-propan-2-yl-2-oxa-5-thiabicyclo[2.2.1]heptane?
3-methyl-1-(2-methylpropyl)-7-propan-2-yl-2-oxa-5-thiabicyclo[2.2.1]heptane has a molecular weight of 228.40 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methylpropyl)-7-propan-2-yl-2-oxa-5-thiabicyclo[2.2.1]heptane is sourced from PubChem (CID 58260126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).