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

C14H27NS — CID 103277116

IUPACN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-ethylsulfanylpropan-2-amine
SMILESCCSCC(C)NCC1CC(C)=CC(C)C1
InChIInChI=1S/C14H27NS/c1-5-16-10-13(4)15-9-14-7-11(2)6-12(3)8-14/h6,11,13-15H,5,7-10H2,1-4H3
InChIKeyNUKXOLZYYQTFIG-UHFFFAOYSA-N
MW241.44 g/mol
LogP3.71
Rot. Bonds6

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

N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-ethylsulfanylpropan-2-amine (PubChem CID 103277116) has the molecular formula C14H27NS and a molecular weight of 241.44 g/mol. Its IUPAC name is N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-ethylsulfanylpropan-2-amine.

Molecular Properties

Compound NameN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-ethylsulfanylpropan-2-amine
PubChem CID103277116
Molecular FormulaC14H27NS
Molecular Weight241.44 g/mol
Exact Mass241.19
IUPAC NameN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-ethylsulfanylpropan-2-amine
SMILESCCSCC(C)NCC1CC(C)=CC(C)C1
InChIInChI=1S/C14H27NS/c1-5-16-10-13(4)15-9-14-7-11(2)6-12(3)8-14/h6,11,13-15H,5,7-10H2,1-4H3
InChIKeyNUKXOLZYYQTFIG-UHFFFAOYSA-N
XLogP3.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.44
LogP ≤ 53.71
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
2-methylsulfanyl-2,3,4,5,5a,8,9,9a-octahydro-1H-1-benzazepine
CID 67912947
2,6-Dimethyl-3-(5-methylthiolan-2-yl)cyclohex-3-en-1-amine
CID 71166149
6-Methyl-2,3,4,4a,5,8,9,9a-octahydrocyclohepta[b][1,4]thiazine
CID 91482375
4-(7-Methyl-2,3,4,5-tetrahydrothiepin-2-yl)piperidine
CID 123393048
3,4,11-Trimethyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-ene
CID 123469460
6-[(2,6-Dimethylcyclohexen-1-yl)sulfanylmethyl]piperidine-2-carbothialdehyde
CID 123496182
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

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-ethylsulfanylpropan-2-amine?
The IUPAC name of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-ethylsulfanylpropan-2-amine (CID 103277116) is N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-ethylsulfanylpropan-2-amine.
What is the SMILES notation for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-ethylsulfanylpropan-2-amine?
The canonical SMILES for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-ethylsulfanylpropan-2-amine is CCSCC(C)NCC1CC(C)=CC(C)C1.
What is the InChIKey of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-ethylsulfanylpropan-2-amine?
The InChIKey is NUKXOLZYYQTFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NS/c1-5-16-10-13(4)15-9-14-7-11(2)6-12(3)8-14/h6,11,13-15H,5,7-10H2,1-4H3.
What are the key properties of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-ethylsulfanylpropan-2-amine?
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-ethylsulfanylpropan-2-amine has a molecular weight of 241.44 g/mol, XLogP of 3.71, 6 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-ethylsulfanylpropan-2-amine is sourced from PubChem (CID 103277116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).