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

C12H23NS — CID 103276803

IUPACN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methylsulfanylethanamine
SMILESCSCCNCC1CC(C)=CC(C)C1
InChIInChI=1S/C12H23NS/c1-10-6-11(2)8-12(7-10)9-13-4-5-14-3/h6,10,12-13H,4-5,7-9H2,1-3H3
InChIKeyLNMWQELHPREJQS-UHFFFAOYSA-N
MW213.39 g/mol
LogP2.93
Rot. Bonds5

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

N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methylsulfanylethanamine (PubChem CID 103276803) has the molecular formula C12H23NS and a molecular weight of 213.39 g/mol. Its IUPAC name is N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methylsulfanylethanamine.

Molecular Properties

Compound NameN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methylsulfanylethanamine
PubChem CID103276803
Molecular FormulaC12H23NS
Molecular Weight213.39 g/mol
Exact Mass213.16
IUPAC NameN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methylsulfanylethanamine
SMILESCSCCNCC1CC(C)=CC(C)C1
InChIInChI=1S/C12H23NS/c1-10-6-11(2)8-12(7-10)9-13-4-5-14-3/h6,10,12-13H,4-5,7-9H2,1-3H3
InChIKeyLNMWQELHPREJQS-UHFFFAOYSA-N
XLogP2.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.39
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 106427251
N-(cyclohex-3-en-1-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine
CID 115584877
2-methyl-N-[(2,4,6-trimethylcyclohex-3-en-1-yl)methyl]propan-1-amine
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3-[(1S,2R)-2-methyl-4-(propylaminomethyl)cyclohex-3-en-1-yl]propane-1-thiol
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6-cyclohexyl-6-ethenyl-3-methylsulfanyl-2,3-dihydro-1H-pyridine
CID 123173450
4-(7-Methyl-2,3,4,5-tetrahydrothiepin-2-yl)piperidine
CID 123393048
N-[2-(2,6-dimethyl-4-propylcyclohex-3-en-1-yl)sulfanylethyl]-3,7-dimethylocta-2,6-dien-1-amine
CID 123631164
3,4-Dimethyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-ene
CID 123798516
N-[2-(3-methylsulfanyl-1,2,8,9,10,10a-hexahydrobenzo[8]annulen-7-yl)ethyl]propan-2-amine
CID 123952870
N-methyl-1-(2-methyl-3-prop-1-en-2-ylsulfanylcyclohex-2-en-1-yl)methanamine
CID 132196064

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methylsulfanylethanamine?
The IUPAC name of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methylsulfanylethanamine (CID 103276803) is N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methylsulfanylethanamine.
What is the SMILES notation for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methylsulfanylethanamine?
The canonical SMILES for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methylsulfanylethanamine is CSCCNCC1CC(C)=CC(C)C1.
What is the InChIKey of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methylsulfanylethanamine?
The InChIKey is LNMWQELHPREJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NS/c1-10-6-11(2)8-12(7-10)9-13-4-5-14-3/h6,10,12-13H,4-5,7-9H2,1-3H3.
What are the key properties of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methylsulfanylethanamine?
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methylsulfanylethanamine has a molecular weight of 213.39 g/mol, XLogP of 2.93, 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]-2-methylsulfanylethanamine is sourced from PubChem (CID 103276803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).