4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)butan-2-amine

C15H23NS — CID 66233726

IUPAC4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)butan-2-amine
SMILESCC(N)CCSCC1CCCc2ccccc21
InChIInChI=1S/C15H23NS/c1-12(16)9-10-17-11-14-7-4-6-13-5-2-3-8-15(13)14/h2-3,5,8,12,14H,4,6-7,9-11,16H2,1H3
InChIKeySPHOIQDIXDPVBN-UHFFFAOYSA-N
MW249.42 g/mol
LogP3.58
Rot. Bonds5

About 4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)butan-2-amine

4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)butan-2-amine (PubChem CID 66233726) has the molecular formula C15H23NS and a molecular weight of 249.42 g/mol. Its IUPAC name is 4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)butan-2-amine.

Molecular Properties

Compound Name4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)butan-2-amine
PubChem CID66233726
Molecular FormulaC15H23NS
Molecular Weight249.42 g/mol
Exact Mass249.16
IUPAC Name4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)butan-2-amine
SMILESCC(N)CCSCC1CCCc2ccccc21
InChIInChI=1S/C15H23NS/c1-12(16)9-10-17-11-14-7-4-6-13-5-2-3-8-15(13)14/h2-3,5,8,12,14H,4,6-7,9-11,16H2,1H3
InChIKeySPHOIQDIXDPVBN-UHFFFAOYSA-N
XLogP3.58
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 53.58
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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Related Compounds

2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)ethanamine
CID 63772452
4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfinyl)butan-2-amine
CID 81194465
(2S)-2-amino-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)propanoic acid
CID 107773515
1-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalene
CID 54453127
7-amino-3-methyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)octan-2-one
CID 116574150
2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)propanoic acid
CID 55242082
1-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfinyl)propan-2-amine
CID 81188957
1-(4-methylsulfanylphenyl)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanamine
CID 115813113
1-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]-1,2,3,4-tetrahydronaphthalene
CID 15742901
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)propan-2-amine
CID 66419915
[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine;hydrochloride
CID 171991657
1-(2-methylcyclopropyl)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanamine
CID 65420172

Frequently Asked Questions

What is the IUPAC name of 4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)butan-2-amine?
The IUPAC name of 4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)butan-2-amine (CID 66233726) is 4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)butan-2-amine.
What is the SMILES notation for 4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)butan-2-amine?
The canonical SMILES for 4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)butan-2-amine is CC(N)CCSCC1CCCc2ccccc21.
What is the InChIKey of 4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)butan-2-amine?
The InChIKey is SPHOIQDIXDPVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NS/c1-12(16)9-10-17-11-14-7-4-6-13-5-2-3-8-15(13)14/h2-3,5,8,12,14H,4,6-7,9-11,16H2,1H3.
What are the key properties of 4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)butan-2-amine?
4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)butan-2-amine has a molecular weight of 249.42 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)butan-2-amine is sourced from PubChem (CID 66233726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).