ethane;2-(2-methylpropylsulfanylmethyl)-6-(propylsulfanylmethyl)naphthalene

C21H32S2 — CID 166117760

IUPACethane;2-(2-methylpropylsulfanylmethyl)-6-(propylsulfanylmethyl)naphthalene
SMILESCC.CCCSCc1ccc2cc(CSCC(C)C)ccc2c1
InChIInChI=1S/C19H26S2.C2H6/c1-4-9-20-13-16-5-7-19-11-17(6-8-18(19)10-16)14-21-12-15(2)3;1-2/h5-8,10-11,15H,4,9,12-14H2,1-3H3;1-2H3
InChIKeyYEJREMFDWKKROR-UHFFFAOYSA-N
MW348.62 g/mol
LogP7.40
Rot. Bonds8

About ethane;2-(2-methylpropylsulfanylmethyl)-6-(propylsulfanylmethyl)naphthalene

ethane;2-(2-methylpropylsulfanylmethyl)-6-(propylsulfanylmethyl)naphthalene (PubChem CID 166117760) has the molecular formula C21H32S2 and a molecular weight of 348.62 g/mol. Its IUPAC name is ethane;2-(2-methylpropylsulfanylmethyl)-6-(propylsulfanylmethyl)naphthalene.

Molecular Properties

Compound Nameethane;2-(2-methylpropylsulfanylmethyl)-6-(propylsulfanylmethyl)naphthalene
PubChem CID166117760
Molecular FormulaC21H32S2
Molecular Weight348.62 g/mol
Exact Mass348.19
IUPAC Nameethane;2-(2-methylpropylsulfanylmethyl)-6-(propylsulfanylmethyl)naphthalene
SMILESCC.CCCSCc1ccc2cc(CSCC(C)C)ccc2c1
InChIInChI=1S/C19H26S2.C2H6/c1-4-9-20-13-16-5-7-19-11-17(6-8-18(19)10-16)14-21-12-15(2)3;1-2/h5-8,10-11,15H,4,9,12-14H2,1-3H3;1-2H3
InChIKeyYEJREMFDWKKROR-UHFFFAOYSA-N
XLogP7.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.62
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-(2-methylpropylsulfanylmethyl)-6-(propylsulfanylmethyl)naphthalene?
The IUPAC name of ethane;2-(2-methylpropylsulfanylmethyl)-6-(propylsulfanylmethyl)naphthalene (CID 166117760) is ethane;2-(2-methylpropylsulfanylmethyl)-6-(propylsulfanylmethyl)naphthalene.
What is the SMILES notation for ethane;2-(2-methylpropylsulfanylmethyl)-6-(propylsulfanylmethyl)naphthalene?
The canonical SMILES for ethane;2-(2-methylpropylsulfanylmethyl)-6-(propylsulfanylmethyl)naphthalene is CC.CCCSCc1ccc2cc(CSCC(C)C)ccc2c1.
What is the InChIKey of ethane;2-(2-methylpropylsulfanylmethyl)-6-(propylsulfanylmethyl)naphthalene?
The InChIKey is YEJREMFDWKKROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26S2.C2H6/c1-4-9-20-13-16-5-7-19-11-17(6-8-18(19)10-16)14-21-12-15(2)3;1-2/h5-8,10-11,15H,4,9,12-14H2,1-3H3;1-2H3.
What are the key properties of ethane;2-(2-methylpropylsulfanylmethyl)-6-(propylsulfanylmethyl)naphthalene?
ethane;2-(2-methylpropylsulfanylmethyl)-6-(propylsulfanylmethyl)naphthalene has a molecular weight of 348.62 g/mol, XLogP of 7.40, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(2-methylpropylsulfanylmethyl)-6-(propylsulfanylmethyl)naphthalene is sourced from PubChem (CID 166117760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).