3,3-dimethoxy-7-methylsulfanyl-2,4-dihydro-1H-naphthalene

C13H18O2S — CID 10130958

IUPAC3,3-dimethoxy-7-methylsulfanyl-2,4-dihydro-1H-naphthalene
SMILESCOC1(OC)CCc2cc(SC)ccc2C1
InChIInChI=1S/C13H18O2S/c1-14-13(15-2)7-6-10-8-12(16-3)5-4-11(10)9-13/h4-5,8H,6-7,9H2,1-3H3
InChIKeyZIGRHDBFOUUPCC-UHFFFAOYSA-N
MW238.35 g/mol
LogP2.89
Rot. Bonds3

About 3,3-dimethoxy-7-methylsulfanyl-2,4-dihydro-1H-naphthalene

3,3-dimethoxy-7-methylsulfanyl-2,4-dihydro-1H-naphthalene (PubChem CID 10130958) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 3,3-dimethoxy-7-methylsulfanyl-2,4-dihydro-1H-naphthalene.

Molecular Properties

Compound Name3,3-dimethoxy-7-methylsulfanyl-2,4-dihydro-1H-naphthalene
PubChem CID10130958
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name3,3-dimethoxy-7-methylsulfanyl-2,4-dihydro-1H-naphthalene
SMILESCOC1(OC)CCc2cc(SC)ccc2C1
InChIInChI=1S/C13H18O2S/c1-14-13(15-2)7-6-10-8-12(16-3)5-4-11(10)9-13/h4-5,8H,6-7,9H2,1-3H3
InChIKeyZIGRHDBFOUUPCC-UHFFFAOYSA-N
XLogP2.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethoxy-7-methylsulfanyl-2,4-dihydro-1H-naphthalene?
The IUPAC name of 3,3-dimethoxy-7-methylsulfanyl-2,4-dihydro-1H-naphthalene (CID 10130958) is 3,3-dimethoxy-7-methylsulfanyl-2,4-dihydro-1H-naphthalene.
What is the SMILES notation for 3,3-dimethoxy-7-methylsulfanyl-2,4-dihydro-1H-naphthalene?
The canonical SMILES for 3,3-dimethoxy-7-methylsulfanyl-2,4-dihydro-1H-naphthalene is COC1(OC)CCc2cc(SC)ccc2C1.
What is the InChIKey of 3,3-dimethoxy-7-methylsulfanyl-2,4-dihydro-1H-naphthalene?
The InChIKey is ZIGRHDBFOUUPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-14-13(15-2)7-6-10-8-12(16-3)5-4-11(10)9-13/h4-5,8H,6-7,9H2,1-3H3.
What are the key properties of 3,3-dimethoxy-7-methylsulfanyl-2,4-dihydro-1H-naphthalene?
3,3-dimethoxy-7-methylsulfanyl-2,4-dihydro-1H-naphthalene has a molecular weight of 238.35 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethoxy-7-methylsulfanyl-2,4-dihydro-1H-naphthalene is sourced from PubChem (CID 10130958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).