N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-methylsulfanylpropan-2-amine

C13H25NS — CID 103277083

IUPACN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-methylsulfanylpropan-2-amine
SMILESCSCC(C)NCC1CC(C)=CC(C)C1
InChIInChI=1S/C13H25NS/c1-10-5-11(2)7-13(6-10)8-14-12(3)9-15-4/h5,10,12-14H,6-9H2,1-4H3
InChIKeyGSZSYMVXDROUBA-UHFFFAOYSA-N
MW227.42 g/mol
LogP3.32
Rot. Bonds5

About N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-methylsulfanylpropan-2-amine

N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-methylsulfanylpropan-2-amine (PubChem CID 103277083) has the molecular formula C13H25NS and a molecular weight of 227.42 g/mol. Its IUPAC name is N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-methylsulfanylpropan-2-amine.

Molecular Properties

Compound NameN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-methylsulfanylpropan-2-amine
PubChem CID103277083
Molecular FormulaC13H25NS
Molecular Weight227.42 g/mol
Exact Mass227.17
IUPAC NameN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-methylsulfanylpropan-2-amine
SMILESCSCC(C)NCC1CC(C)=CC(C)C1
InChIInChI=1S/C13H25NS/c1-10-5-11(2)7-13(6-10)8-14-12(3)9-15-4/h5,10,12-14H,6-9H2,1-4H3
InChIKeyGSZSYMVXDROUBA-UHFFFAOYSA-N
XLogP3.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.42
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 106427251
3-[(4R)-4-methylcyclohexen-1-yl]-N-propan-2-ylbutan-1-amine
CID 21158872
3-[(4S)-4-methylcyclohexen-1-yl]-N-propan-2-ylbutan-1-amine
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2,6-Dimethyl-3-(5-methylthiolan-2-yl)cyclohex-3-en-1-amine
CID 71166149
(5S)-5-ethenyl-3-methyl-4-methylsulfanylcyclohex-3-en-1-amine
CID 89073703
3-[(1S,2R)-2-methyl-4-(propylaminomethyl)cyclohex-3-en-1-yl]propane-1-thiol
CID 117861843
4-(7-Methyl-2,3,4,5-tetrahydrothiepin-2-yl)piperidine
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3,4,11-Trimethyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-ene
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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-methylsulfanylpropan-2-amine?
The IUPAC name of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-methylsulfanylpropan-2-amine (CID 103277083) is N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-methylsulfanylpropan-2-amine.
What is the SMILES notation for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-methylsulfanylpropan-2-amine?
The canonical SMILES for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-methylsulfanylpropan-2-amine is CSCC(C)NCC1CC(C)=CC(C)C1.
What is the InChIKey of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-methylsulfanylpropan-2-amine?
The InChIKey is GSZSYMVXDROUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NS/c1-10-5-11(2)7-13(6-10)8-14-12(3)9-15-4/h5,10,12-14H,6-9H2,1-4H3.
What are the key properties of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-methylsulfanylpropan-2-amine?
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-methylsulfanylpropan-2-amine has a molecular weight of 227.42 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-methylsulfanylpropan-2-amine is sourced from PubChem (CID 103277083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).