methyl 2-methylsulfanyl-4-naphthalen-2-yl-5,6,7,8-tetrahydronaphthalene-1-carboxylate

C23H22O2S — CID 10737375

IUPACmethyl 2-methylsulfanyl-4-naphthalen-2-yl-5,6,7,8-tetrahydronaphthalene-1-carboxylate
SMILESCOC(=O)c1c(SC)cc(-c2ccc3ccccc3c2)c2c1CCCC2
InChIInChI=1S/C23H22O2S/c1-25-23(24)22-19-10-6-5-9-18(19)20(14-21(22)26-2)17-12-11-15-7-3-4-8-16(15)13-17/h3-4,7-8,11-14H,5-6,9-10H2,1-2H3
InChIKeyFYBNZCJQQVZQKV-UHFFFAOYSA-N
MW362.49 g/mol
LogP5.89
Rot. Bonds3

About methyl 2-methylsulfanyl-4-naphthalen-2-yl-5,6,7,8-tetrahydronaphthalene-1-carboxylate

methyl 2-methylsulfanyl-4-naphthalen-2-yl-5,6,7,8-tetrahydronaphthalene-1-carboxylate (PubChem CID 10737375) has the molecular formula C23H22O2S and a molecular weight of 362.49 g/mol. Its IUPAC name is methyl 2-methylsulfanyl-4-naphthalen-2-yl-5,6,7,8-tetrahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-methylsulfanyl-4-naphthalen-2-yl-5,6,7,8-tetrahydronaphthalene-1-carboxylate
PubChem CID10737375
Molecular FormulaC23H22O2S
Molecular Weight362.49 g/mol
Exact Mass362.13
IUPAC Namemethyl 2-methylsulfanyl-4-naphthalen-2-yl-5,6,7,8-tetrahydronaphthalene-1-carboxylate
SMILESCOC(=O)c1c(SC)cc(-c2ccc3ccccc3c2)c2c1CCCC2
InChIInChI=1S/C23H22O2S/c1-25-23(24)22-19-10-6-5-9-18(19)20(14-21(22)26-2)17-12-11-15-7-3-4-8-16(15)13-17/h3-4,7-8,11-14H,5-6,9-10H2,1-2H3
InChIKeyFYBNZCJQQVZQKV-UHFFFAOYSA-N
XLogP5.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.49
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methylsulfanyl-4-naphthalen-2-yl-5,6,7,8-tetrahydronaphthalene-1-carboxylate?
The IUPAC name of methyl 2-methylsulfanyl-4-naphthalen-2-yl-5,6,7,8-tetrahydronaphthalene-1-carboxylate (CID 10737375) is methyl 2-methylsulfanyl-4-naphthalen-2-yl-5,6,7,8-tetrahydronaphthalene-1-carboxylate.
What is the SMILES notation for methyl 2-methylsulfanyl-4-naphthalen-2-yl-5,6,7,8-tetrahydronaphthalene-1-carboxylate?
The canonical SMILES for methyl 2-methylsulfanyl-4-naphthalen-2-yl-5,6,7,8-tetrahydronaphthalene-1-carboxylate is COC(=O)c1c(SC)cc(-c2ccc3ccccc3c2)c2c1CCCC2.
What is the InChIKey of methyl 2-methylsulfanyl-4-naphthalen-2-yl-5,6,7,8-tetrahydronaphthalene-1-carboxylate?
The InChIKey is FYBNZCJQQVZQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O2S/c1-25-23(24)22-19-10-6-5-9-18(19)20(14-21(22)26-2)17-12-11-15-7-3-4-8-16(15)13-17/h3-4,7-8,11-14H,5-6,9-10H2,1-2H3.
What are the key properties of methyl 2-methylsulfanyl-4-naphthalen-2-yl-5,6,7,8-tetrahydronaphthalene-1-carboxylate?
methyl 2-methylsulfanyl-4-naphthalen-2-yl-5,6,7,8-tetrahydronaphthalene-1-carboxylate has a molecular weight of 362.49 g/mol, XLogP of 5.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylsulfanyl-4-naphthalen-2-yl-5,6,7,8-tetrahydronaphthalene-1-carboxylate is sourced from PubChem (CID 10737375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).