N-(2-methylsulfanylethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine

C13H25NS — CID 60663658

IUPACN-(2-methylsulfanylethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
SMILESCSCCNC1CCC2CCCCC2C1
InChIInChI=1S/C13H25NS/c1-15-9-8-14-13-7-6-11-4-2-3-5-12(11)10-13/h11-14H,2-10H2,1H3
InChIKeyIXJCKJUVWVGATP-UHFFFAOYSA-N
MW227.42 g/mol
LogP3.30
Rot. Bonds4

About N-(2-methylsulfanylethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine

N-(2-methylsulfanylethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine (PubChem CID 60663658) has the molecular formula C13H25NS and a molecular weight of 227.42 g/mol. Its IUPAC name is N-(2-methylsulfanylethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine.

Molecular Properties

Compound NameN-(2-methylsulfanylethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
PubChem CID60663658
Molecular FormulaC13H25NS
Molecular Weight227.42 g/mol
Exact Mass227.17
IUPAC NameN-(2-methylsulfanylethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
SMILESCSCCNC1CCC2CCCCC2C1
InChIInChI=1S/C13H25NS/c1-15-9-8-14-13-7-6-11-4-2-3-5-12(11)10-13/h11-14H,2-10H2,1H3
InChIKeyIXJCKJUVWVGATP-UHFFFAOYSA-N
XLogP3.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.42
LogP ≤ 53.30
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 N-(2-methylsulfanylethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine?
The IUPAC name of N-(2-methylsulfanylethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine (CID 60663658) is N-(2-methylsulfanylethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine.
What is the SMILES notation for N-(2-methylsulfanylethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine?
The canonical SMILES for N-(2-methylsulfanylethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine is CSCCNC1CCC2CCCCC2C1.
What is the InChIKey of N-(2-methylsulfanylethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine?
The InChIKey is IXJCKJUVWVGATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NS/c1-15-9-8-14-13-7-6-11-4-2-3-5-12(11)10-13/h11-14H,2-10H2,1H3.
What are the key properties of N-(2-methylsulfanylethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine?
N-(2-methylsulfanylethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine has a molecular weight of 227.42 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanylethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine is sourced from PubChem (CID 60663658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).