2-(ethoxymethyl)-3-methylsulfanyl-4,5-dihydrobenzo[g]indazole

C15H18N2OS — CID 134856860

IUPAC2-(ethoxymethyl)-3-methylsulfanyl-4,5-dihydrobenzo[g]indazole
SMILESCCOCn1nc2c(c1SC)CCc1ccccc1-2
InChIInChI=1S/C15H18N2OS/c1-3-18-10-17-15(19-2)13-9-8-11-6-4-5-7-12(11)14(13)16-17/h4-7H,3,8-10H2,1-2H3
InChIKeyDWIWVBGMHUPDNZ-UHFFFAOYSA-N
MW274.39 g/mol
LogP3.36
Rot. Bonds4

About 2-(ethoxymethyl)-3-methylsulfanyl-4,5-dihydrobenzo[g]indazole

2-(ethoxymethyl)-3-methylsulfanyl-4,5-dihydrobenzo[g]indazole (PubChem CID 134856860) has the molecular formula C15H18N2OS and a molecular weight of 274.39 g/mol. Its IUPAC name is 2-(ethoxymethyl)-3-methylsulfanyl-4,5-dihydrobenzo[g]indazole.

Molecular Properties

Compound Name2-(ethoxymethyl)-3-methylsulfanyl-4,5-dihydrobenzo[g]indazole
PubChem CID134856860
Molecular FormulaC15H18N2OS
Molecular Weight274.39 g/mol
Exact Mass274.11
IUPAC Name2-(ethoxymethyl)-3-methylsulfanyl-4,5-dihydrobenzo[g]indazole
SMILESCCOCn1nc2c(c1SC)CCc1ccccc1-2
InChIInChI=1S/C15H18N2OS/c1-3-18-10-17-15(19-2)13-9-8-11-6-4-5-7-12(11)14(13)16-17/h4-7H,3,8-10H2,1-2H3
InChIKeyDWIWVBGMHUPDNZ-UHFFFAOYSA-N
XLogP3.36
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(ethoxymethyl)-3-methylsulfanyl-4,5-dihydrobenzo[g]indazole?
The IUPAC name of 2-(ethoxymethyl)-3-methylsulfanyl-4,5-dihydrobenzo[g]indazole (CID 134856860) is 2-(ethoxymethyl)-3-methylsulfanyl-4,5-dihydrobenzo[g]indazole.
What is the SMILES notation for 2-(ethoxymethyl)-3-methylsulfanyl-4,5-dihydrobenzo[g]indazole?
The canonical SMILES for 2-(ethoxymethyl)-3-methylsulfanyl-4,5-dihydrobenzo[g]indazole is CCOCn1nc2c(c1SC)CCc1ccccc1-2.
What is the InChIKey of 2-(ethoxymethyl)-3-methylsulfanyl-4,5-dihydrobenzo[g]indazole?
The InChIKey is DWIWVBGMHUPDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS/c1-3-18-10-17-15(19-2)13-9-8-11-6-4-5-7-12(11)14(13)16-17/h4-7H,3,8-10H2,1-2H3.
What are the key properties of 2-(ethoxymethyl)-3-methylsulfanyl-4,5-dihydrobenzo[g]indazole?
2-(ethoxymethyl)-3-methylsulfanyl-4,5-dihydrobenzo[g]indazole has a molecular weight of 274.39 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxymethyl)-3-methylsulfanyl-4,5-dihydrobenzo[g]indazole is sourced from PubChem (CID 134856860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).