2,2-dimethyl-6-naphthalen-2-ylsulfanylhexan-1-amine

C18H25NS — CID 106713307

IUPAC2,2-dimethyl-6-naphthalen-2-ylsulfanylhexan-1-amine
SMILESCC(C)(CN)CCCCSc1ccc2ccccc2c1
InChIInChI=1S/C18H25NS/c1-18(2,14-19)11-5-6-12-20-17-10-9-15-7-3-4-8-16(15)13-17/h3-4,7-10,13H,5-6,11-12,14,19H2,1-2H3
InChIKeyIHJBMOPYYACFGZ-UHFFFAOYSA-N
MW287.47 g/mol
LogP5.09
Rot. Bonds7

About 2,2-dimethyl-6-naphthalen-2-ylsulfanylhexan-1-amine

2,2-dimethyl-6-naphthalen-2-ylsulfanylhexan-1-amine (PubChem CID 106713307) has the molecular formula C18H25NS and a molecular weight of 287.47 g/mol. Its IUPAC name is 2,2-dimethyl-6-naphthalen-2-ylsulfanylhexan-1-amine.

Molecular Properties

Compound Name2,2-dimethyl-6-naphthalen-2-ylsulfanylhexan-1-amine
PubChem CID106713307
Molecular FormulaC18H25NS
Molecular Weight287.47 g/mol
Exact Mass287.17
IUPAC Name2,2-dimethyl-6-naphthalen-2-ylsulfanylhexan-1-amine
SMILESCC(C)(CN)CCCCSc1ccc2ccccc2c1
InChIInChI=1S/C18H25NS/c1-18(2,14-19)11-5-6-12-20-17-10-9-15-7-3-4-8-16(15)13-17/h3-4,7-10,13H,5-6,11-12,14,19H2,1-2H3
InChIKeyIHJBMOPYYACFGZ-UHFFFAOYSA-N
XLogP5.09
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.47
LogP ≤ 55.09
H-Bond Donors ≤ 51
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 2,2-dimethyl-6-naphthalen-2-ylsulfanylhexan-1-amine?
The IUPAC name of 2,2-dimethyl-6-naphthalen-2-ylsulfanylhexan-1-amine (CID 106713307) is 2,2-dimethyl-6-naphthalen-2-ylsulfanylhexan-1-amine.
What is the SMILES notation for 2,2-dimethyl-6-naphthalen-2-ylsulfanylhexan-1-amine?
The canonical SMILES for 2,2-dimethyl-6-naphthalen-2-ylsulfanylhexan-1-amine is CC(C)(CN)CCCCSc1ccc2ccccc2c1.
What is the InChIKey of 2,2-dimethyl-6-naphthalen-2-ylsulfanylhexan-1-amine?
The InChIKey is IHJBMOPYYACFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NS/c1-18(2,14-19)11-5-6-12-20-17-10-9-15-7-3-4-8-16(15)13-17/h3-4,7-10,13H,5-6,11-12,14,19H2,1-2H3.
What are the key properties of 2,2-dimethyl-6-naphthalen-2-ylsulfanylhexan-1-amine?
2,2-dimethyl-6-naphthalen-2-ylsulfanylhexan-1-amine has a molecular weight of 287.47 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-naphthalen-2-ylsulfanylhexan-1-amine is sourced from PubChem (CID 106713307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).