3-bicyclo[3.2.1]oct-2-enylmethyl-methyl-methylidene-λ4-sulfane

C11H18S — CID 123505173

IUPAC3-bicyclo[3.2.1]oct-2-enylmethyl-methyl-methylidene-λ4-sulfane
SMILESC=S(C)CC1=CC2CCC(C1)C2
InChIInChI=1S/C11H18S/c1-12(2)8-11-6-9-3-4-10(5-9)7-11/h6,9-10H,1,3-5,7-8H2,2H3
InChIKeyGYSGFYHSGYMBHJ-UHFFFAOYSA-N
MW182.33 g/mol
LogP3.06
Rot. Bonds2

About 3-bicyclo[3.2.1]oct-2-enylmethyl-methyl-methylidene-λ4-sulfane

3-bicyclo[3.2.1]oct-2-enylmethyl-methyl-methylidene-λ4-sulfane (PubChem CID 123505173) has the molecular formula C11H18S and a molecular weight of 182.33 g/mol. Its IUPAC name is 3-bicyclo[3.2.1]oct-2-enylmethyl-methyl-methylidene-λ4-sulfane.

Molecular Properties

Compound Name3-bicyclo[3.2.1]oct-2-enylmethyl-methyl-methylidene-λ4-sulfane
PubChem CID123505173
Molecular FormulaC11H18S
Molecular Weight182.33 g/mol
Exact Mass182.11
IUPAC Name3-bicyclo[3.2.1]oct-2-enylmethyl-methyl-methylidene-λ4-sulfane
SMILESC=S(C)CC1=CC2CCC(C1)C2
InChIInChI=1S/C11H18S/c1-12(2)8-11-6-9-3-4-10(5-9)7-11/h6,9-10H,1,3-5,7-8H2,2H3
InChIKeyGYSGFYHSGYMBHJ-UHFFFAOYSA-N
XLogP3.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.33
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bicyclo[3.2.1]oct-2-enylmethyl-methyl-methylidene-λ4-sulfane?
The IUPAC name of 3-bicyclo[3.2.1]oct-2-enylmethyl-methyl-methylidene-λ4-sulfane (CID 123505173) is 3-bicyclo[3.2.1]oct-2-enylmethyl-methyl-methylidene-λ4-sulfane.
What is the SMILES notation for 3-bicyclo[3.2.1]oct-2-enylmethyl-methyl-methylidene-λ4-sulfane?
The canonical SMILES for 3-bicyclo[3.2.1]oct-2-enylmethyl-methyl-methylidene-λ4-sulfane is C=S(C)CC1=CC2CCC(C1)C2.
What is the InChIKey of 3-bicyclo[3.2.1]oct-2-enylmethyl-methyl-methylidene-λ4-sulfane?
The InChIKey is GYSGFYHSGYMBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18S/c1-12(2)8-11-6-9-3-4-10(5-9)7-11/h6,9-10H,1,3-5,7-8H2,2H3.
What are the key properties of 3-bicyclo[3.2.1]oct-2-enylmethyl-methyl-methylidene-λ4-sulfane?
3-bicyclo[3.2.1]oct-2-enylmethyl-methyl-methylidene-λ4-sulfane has a molecular weight of 182.33 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bicyclo[3.2.1]oct-2-enylmethyl-methyl-methylidene-λ4-sulfane is sourced from PubChem (CID 123505173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).