benzyl-(3-methoxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-methylsulfanium

C19H29OS+ — CID 85181625

IUPACbenzyl-(3-methoxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-methylsulfanium
SMILESCOC1C([S+](C)Cc2ccccc2)C2CCC1(C)C2(C)C
InChIInChI=1S/C19H29OS/c1-18(2)15-11-12-19(18,3)17(20-4)16(15)21(5)13-14-9-7-6-8-10-14/h6-10,15-17H,11-13H2,1-5H3/q+1
InChIKeyZGNVQNFUBHTKKN-UHFFFAOYSA-N
MW305.51 g/mol
LogP4.27
Rot. Bonds4

About benzyl-(3-methoxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-methylsulfanium

benzyl-(3-methoxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-methylsulfanium (PubChem CID 85181625) has the molecular formula C19H29OS+ and a molecular weight of 305.51 g/mol. Its IUPAC name is benzyl-(3-methoxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-methylsulfanium.

Molecular Properties

Compound Namebenzyl-(3-methoxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-methylsulfanium
PubChem CID85181625
Molecular FormulaC19H29OS+
Molecular Weight305.51 g/mol
Exact Mass305.19
IUPAC Namebenzyl-(3-methoxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-methylsulfanium
SMILESCOC1C([S+](C)Cc2ccccc2)C2CCC1(C)C2(C)C
InChIInChI=1S/C19H29OS/c1-18(2)15-11-12-19(18,3)17(20-4)16(15)21(5)13-14-9-7-6-8-10-14/h6-10,15-17H,11-13H2,1-5H3/q+1
InChIKeyZGNVQNFUBHTKKN-UHFFFAOYSA-N
XLogP4.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.51
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl-(3-methoxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-methylsulfanium?
The IUPAC name of benzyl-(3-methoxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-methylsulfanium (CID 85181625) is benzyl-(3-methoxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-methylsulfanium.
What is the SMILES notation for benzyl-(3-methoxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-methylsulfanium?
The canonical SMILES for benzyl-(3-methoxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-methylsulfanium is COC1C([S+](C)Cc2ccccc2)C2CCC1(C)C2(C)C.
What is the InChIKey of benzyl-(3-methoxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-methylsulfanium?
The InChIKey is ZGNVQNFUBHTKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29OS/c1-18(2)15-11-12-19(18,3)17(20-4)16(15)21(5)13-14-9-7-6-8-10-14/h6-10,15-17H,11-13H2,1-5H3/q+1.
What are the key properties of benzyl-(3-methoxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-methylsulfanium?
benzyl-(3-methoxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-methylsulfanium has a molecular weight of 305.51 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(3-methoxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-methylsulfanium is sourced from PubChem (CID 85181625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).