2-methyl-3-(sulfanyloxymethyl)bicyclo[2.2.1]heptane

C9H16OS — CID 137452260

IUPAC2-methyl-3-(sulfanyloxymethyl)bicyclo[2.2.1]heptane
SMILESCC1C2CCC(C2)C1COS
InChIInChI=1S/C9H16OS/c1-6-7-2-3-8(4-7)9(6)5-10-11/h6-9,11H,2-5H2,1H3
InChIKeyJTPVSGOGXUZMFP-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.53
Rot. Bonds2

About 2-methyl-3-(sulfanyloxymethyl)bicyclo[2.2.1]heptane

2-methyl-3-(sulfanyloxymethyl)bicyclo[2.2.1]heptane (PubChem CID 137452260) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 2-methyl-3-(sulfanyloxymethyl)bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-methyl-3-(sulfanyloxymethyl)bicyclo[2.2.1]heptane
PubChem CID137452260
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name2-methyl-3-(sulfanyloxymethyl)bicyclo[2.2.1]heptane
SMILESCC1C2CCC(C2)C1COS
InChIInChI=1S/C9H16OS/c1-6-7-2-3-8(4-7)9(6)5-10-11/h6-9,11H,2-5H2,1H3
InChIKeyJTPVSGOGXUZMFP-UHFFFAOYSA-N
XLogP2.53
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(sulfanyloxymethyl)bicyclo[2.2.1]heptane?
The IUPAC name of 2-methyl-3-(sulfanyloxymethyl)bicyclo[2.2.1]heptane (CID 137452260) is 2-methyl-3-(sulfanyloxymethyl)bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-methyl-3-(sulfanyloxymethyl)bicyclo[2.2.1]heptane?
The canonical SMILES for 2-methyl-3-(sulfanyloxymethyl)bicyclo[2.2.1]heptane is CC1C2CCC(C2)C1COS.
What is the InChIKey of 2-methyl-3-(sulfanyloxymethyl)bicyclo[2.2.1]heptane?
The InChIKey is JTPVSGOGXUZMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-6-7-2-3-8(4-7)9(6)5-10-11/h6-9,11H,2-5H2,1H3.
What are the key properties of 2-methyl-3-(sulfanyloxymethyl)bicyclo[2.2.1]heptane?
2-methyl-3-(sulfanyloxymethyl)bicyclo[2.2.1]heptane has a molecular weight of 172.29 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(sulfanyloxymethyl)bicyclo[2.2.1]heptane is sourced from PubChem (CID 137452260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).