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

C15H27NS — CID 103276918

IUPAC1-(3,5-dimethylcyclohex-3-en-1-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
SMILESCC1=CC(C)CC(CNCC2(C)CCCS2)C1
InChIInChI=1S/C15H27NS/c1-12-7-13(2)9-14(8-12)10-16-11-15(3)5-4-6-17-15/h7,12,14,16H,4-6,8-11H2,1-3H3
InChIKeyBWHQMLMGOYNIHC-UHFFFAOYSA-N
MW253.45 g/mol
LogP3.85
Rot. Bonds4

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

1-(3,5-dimethylcyclohex-3-en-1-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine (PubChem CID 103276918) has the molecular formula C15H27NS and a molecular weight of 253.45 g/mol. Its IUPAC name is 1-(3,5-dimethylcyclohex-3-en-1-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(3,5-dimethylcyclohex-3-en-1-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
PubChem CID103276918
Molecular FormulaC15H27NS
Molecular Weight253.45 g/mol
Exact Mass253.19
IUPAC Name1-(3,5-dimethylcyclohex-3-en-1-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
SMILESCC1=CC(C)CC(CNCC2(C)CCCS2)C1
InChIInChI=1S/C15H27NS/c1-12-7-13(2)9-14(8-12)10-16-11-15(3)5-4-6-17-15/h7,12,14,16H,4-6,8-11H2,1-3H3
InChIKeyBWHQMLMGOYNIHC-UHFFFAOYSA-N
XLogP3.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.45
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3,5-dimethylcyclohex-3-en-1-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine with MolForge

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Related Compounds

2-(2,6-Dimethylhept-5-en-1-yl)-1,3-thiazolidine
CID 3058776
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 106427251
2,6-Dimethyl-3-(5-methylthiolan-2-yl)cyclohex-3-en-1-amine
CID 71166149
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-methyl-1-[2-methyl-3-(3-methylbut-2-en-2-ylsulfanyl)cyclohex-2-en-1-yl]methanamine
CID 129016027
(1S)-1-[(10R)-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]thiopyran-10-yl]-N-methylethanamine
CID 129016251
(1R)-1-[(10R)-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]thiopyran-10-yl]-N-methylethanamine
CID 129016252
(1R)-1-[(10S)-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]thiopyran-10-yl]-N-methylethanamine
CID 129016254
4-[amino(cyclobuten-1-yl)methyl]-N-methylthiolan-3-amine
CID 130220826
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 1-(3,5-dimethylcyclohex-3-en-1-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine?
The IUPAC name of 1-(3,5-dimethylcyclohex-3-en-1-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine (CID 103276918) is 1-(3,5-dimethylcyclohex-3-en-1-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine.
What is the SMILES notation for 1-(3,5-dimethylcyclohex-3-en-1-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine?
The canonical SMILES for 1-(3,5-dimethylcyclohex-3-en-1-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine is CC1=CC(C)CC(CNCC2(C)CCCS2)C1.
What is the InChIKey of 1-(3,5-dimethylcyclohex-3-en-1-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine?
The InChIKey is BWHQMLMGOYNIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NS/c1-12-7-13(2)9-14(8-12)10-16-11-15(3)5-4-6-17-15/h7,12,14,16H,4-6,8-11H2,1-3H3.
What are the key properties of 1-(3,5-dimethylcyclohex-3-en-1-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine?
1-(3,5-dimethylcyclohex-3-en-1-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine has a molecular weight of 253.45 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylcyclohex-3-en-1-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine is sourced from PubChem (CID 103276918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).