1-(cycloocten-1-yl)-N-ethyl-2-(thian-4-yl)ethanamine

C17H31NS — CID 106656911

IUPAC1-(cycloocten-1-yl)-N-ethyl-2-(thian-4-yl)ethanamine
SMILESCCNC(CC1CCSCC1)C1=CCCCCCC1
InChIInChI=1S/C17H31NS/c1-2-18-17(14-15-10-12-19-13-11-15)16-8-6-4-3-5-7-9-16/h8,15,17-18H,2-7,9-14H2,1H3
InChIKeyLSDJPOVZQNWPHB-UHFFFAOYSA-N
MW281.51 g/mol
LogP4.78
Rot. Bonds5

About 1-(cycloocten-1-yl)-N-ethyl-2-(thian-4-yl)ethanamine

1-(cycloocten-1-yl)-N-ethyl-2-(thian-4-yl)ethanamine (PubChem CID 106656911) has the molecular formula C17H31NS and a molecular weight of 281.51 g/mol. Its IUPAC name is 1-(cycloocten-1-yl)-N-ethyl-2-(thian-4-yl)ethanamine.

Molecular Properties

Compound Name1-(cycloocten-1-yl)-N-ethyl-2-(thian-4-yl)ethanamine
PubChem CID106656911
Molecular FormulaC17H31NS
Molecular Weight281.51 g/mol
Exact Mass281.22
IUPAC Name1-(cycloocten-1-yl)-N-ethyl-2-(thian-4-yl)ethanamine
SMILESCCNC(CC1CCSCC1)C1=CCCCCCC1
InChIInChI=1S/C17H31NS/c1-2-18-17(14-15-10-12-19-13-11-15)16-8-6-4-3-5-7-9-16/h8,15,17-18H,2-7,9-14H2,1H3
InChIKeyLSDJPOVZQNWPHB-UHFFFAOYSA-N
XLogP4.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.51
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(cycloocten-1-yl)-N-ethyl-2-(thian-4-yl)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6S)-2,3,4-trimethyl-5-methylidene-6-(2-methylsulfanylethyl)piperidine
CID 68187026
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
N-[2-(2,6-dimethyl-4-propylcyclohex-3-en-1-yl)sulfanylethyl]-3,7-dimethylocta-2,6-dien-1-amine
CID 123631164
N-[2-(3-methylsulfanyl-1,2,8,9,10,10a-hexahydrobenzo[8]annulen-7-yl)ethyl]propan-2-amine
CID 123952870
(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
2-cyclohexyl-N-ethyl-1-(2-methylidene-3,4,5,6-tetrahydrocyclopenta[b]thiophen-3-yl)ethanamine
CID 132062574
5-methylidene-N-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hept-1-en-2-amine
CID 134568497

Frequently Asked Questions

What is the IUPAC name of 1-(cycloocten-1-yl)-N-ethyl-2-(thian-4-yl)ethanamine?
The IUPAC name of 1-(cycloocten-1-yl)-N-ethyl-2-(thian-4-yl)ethanamine (CID 106656911) is 1-(cycloocten-1-yl)-N-ethyl-2-(thian-4-yl)ethanamine.
What is the SMILES notation for 1-(cycloocten-1-yl)-N-ethyl-2-(thian-4-yl)ethanamine?
The canonical SMILES for 1-(cycloocten-1-yl)-N-ethyl-2-(thian-4-yl)ethanamine is CCNC(CC1CCSCC1)C1=CCCCCCC1.
What is the InChIKey of 1-(cycloocten-1-yl)-N-ethyl-2-(thian-4-yl)ethanamine?
The InChIKey is LSDJPOVZQNWPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NS/c1-2-18-17(14-15-10-12-19-13-11-15)16-8-6-4-3-5-7-9-16/h8,15,17-18H,2-7,9-14H2,1H3.
What are the key properties of 1-(cycloocten-1-yl)-N-ethyl-2-(thian-4-yl)ethanamine?
1-(cycloocten-1-yl)-N-ethyl-2-(thian-4-yl)ethanamine has a molecular weight of 281.51 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cycloocten-1-yl)-N-ethyl-2-(thian-4-yl)ethanamine is sourced from PubChem (CID 106656911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).