3,6,7-trimethyl-3-(methylsulfanylmethyl)-1-phenylbicyclo[3.3.1]nonane

C20H30S — CID 162525928

IUPAC3,6,7-trimethyl-3-(methylsulfanylmethyl)-1-phenylbicyclo[3.3.1]nonane
SMILESCSCC1(C)CC2CC(c3ccccc3)(CC(C)C2C)C1
InChIInChI=1S/C20H30S/c1-15-10-20(18-8-6-5-7-9-18)12-17(16(15)2)11-19(3,13-20)14-21-4/h5-9,15-17H,10-14H2,1-4H3
InChIKeyTVKILTCREOVOGG-UHFFFAOYSA-N
MW302.53 g/mol
LogP5.77
Rot. Bonds3

About 3,6,7-trimethyl-3-(methylsulfanylmethyl)-1-phenylbicyclo[3.3.1]nonane

3,6,7-trimethyl-3-(methylsulfanylmethyl)-1-phenylbicyclo[3.3.1]nonane (PubChem CID 162525928) has the molecular formula C20H30S and a molecular weight of 302.53 g/mol. Its IUPAC name is 3,6,7-trimethyl-3-(methylsulfanylmethyl)-1-phenylbicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3,6,7-trimethyl-3-(methylsulfanylmethyl)-1-phenylbicyclo[3.3.1]nonane
PubChem CID162525928
Molecular FormulaC20H30S
Molecular Weight302.53 g/mol
Exact Mass302.21
IUPAC Name3,6,7-trimethyl-3-(methylsulfanylmethyl)-1-phenylbicyclo[3.3.1]nonane
SMILESCSCC1(C)CC2CC(c3ccccc3)(CC(C)C2C)C1
InChIInChI=1S/C20H30S/c1-15-10-20(18-8-6-5-7-9-18)12-17(16(15)2)11-19(3,13-20)14-21-4/h5-9,15-17H,10-14H2,1-4H3
InChIKeyTVKILTCREOVOGG-UHFFFAOYSA-N
XLogP5.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.53
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,6,7-trimethyl-3-(methylsulfanylmethyl)-1-phenylbicyclo[3.3.1]nonane?
The IUPAC name of 3,6,7-trimethyl-3-(methylsulfanylmethyl)-1-phenylbicyclo[3.3.1]nonane (CID 162525928) is 3,6,7-trimethyl-3-(methylsulfanylmethyl)-1-phenylbicyclo[3.3.1]nonane.
What is the SMILES notation for 3,6,7-trimethyl-3-(methylsulfanylmethyl)-1-phenylbicyclo[3.3.1]nonane?
The canonical SMILES for 3,6,7-trimethyl-3-(methylsulfanylmethyl)-1-phenylbicyclo[3.3.1]nonane is CSCC1(C)CC2CC(c3ccccc3)(CC(C)C2C)C1.
What is the InChIKey of 3,6,7-trimethyl-3-(methylsulfanylmethyl)-1-phenylbicyclo[3.3.1]nonane?
The InChIKey is TVKILTCREOVOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30S/c1-15-10-20(18-8-6-5-7-9-18)12-17(16(15)2)11-19(3,13-20)14-21-4/h5-9,15-17H,10-14H2,1-4H3.
What are the key properties of 3,6,7-trimethyl-3-(methylsulfanylmethyl)-1-phenylbicyclo[3.3.1]nonane?
3,6,7-trimethyl-3-(methylsulfanylmethyl)-1-phenylbicyclo[3.3.1]nonane has a molecular weight of 302.53 g/mol, XLogP of 5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,7-trimethyl-3-(methylsulfanylmethyl)-1-phenylbicyclo[3.3.1]nonane is sourced from PubChem (CID 162525928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).