ethane;1-methyl-3,6-dihydro-2H-pyridine;4-propan-2-yl-1,4-thiazepane

C16H34N2S — CID 168942708

IUPACethane;1-methyl-3,6-dihydro-2H-pyridine;4-propan-2-yl-1,4-thiazepane
SMILESCC.CC(C)N1CCCSCC1.CN1CC=CCC1
InChIInChI=1S/C8H17NS.C6H11N.C2H6/c1-8(2)9-4-3-6-10-7-5-9;1-7-5-3-2-4-6-7;1-2/h8H,3-7H2,1-2H3;2-3H,4-6H2,1H3;1-2H3
InChIKeyXUDZOTOSIROCAL-UHFFFAOYSA-N
MW286.53 g/mol
LogP3.74
Rot. Bonds1

About ethane;1-methyl-3,6-dihydro-2H-pyridine;4-propan-2-yl-1,4-thiazepane

ethane;1-methyl-3,6-dihydro-2H-pyridine;4-propan-2-yl-1,4-thiazepane (PubChem CID 168942708) has the molecular formula C16H34N2S and a molecular weight of 286.53 g/mol. Its IUPAC name is ethane;1-methyl-3,6-dihydro-2H-pyridine;4-propan-2-yl-1,4-thiazepane.

Molecular Properties

Compound Nameethane;1-methyl-3,6-dihydro-2H-pyridine;4-propan-2-yl-1,4-thiazepane
PubChem CID168942708
Molecular FormulaC16H34N2S
Molecular Weight286.53 g/mol
Exact Mass286.24
IUPAC Nameethane;1-methyl-3,6-dihydro-2H-pyridine;4-propan-2-yl-1,4-thiazepane
SMILESCC.CC(C)N1CCCSCC1.CN1CC=CCC1
InChIInChI=1S/C8H17NS.C6H11N.C2H6/c1-8(2)9-4-3-6-10-7-5-9;1-7-5-3-2-4-6-7;1-2/h8H,3-7H2,1-2H3;2-3H,4-6H2,1H3;1-2H3
InChIKeyXUDZOTOSIROCAL-UHFFFAOYSA-N
XLogP3.74
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.53
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-propan-2-yl-2,3,6,7-tetrahydroazepine
CID 169145836
1-propan-2-ylazepane;1-propan-2-yl-2,3,6,7-tetrahydroazepine
CID 176703713
ethane;1-propan-2-ylpyrrolidine
CID 167557798
1-propan-2-ylazetidine;bis(1-propan-2-ylpiperidine);3-propan-2-yl-1,3-thiazolidine
CID 159748327
ethane;methane;4-methyl-1,4-thiazepane
CID 142048797
ethane;1-methylazepane;1-propan-2-ylpiperidine
CID 170601993
ethane;4-fluoro-1-methyl-2,3,6,7-tetrahydroazepine;1-propan-2-yl-2,3,6,7-tetrahydroazepine
CID 169145735
ethane;1-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine
CID 177140338
N-methyl-2-(1,4-thiazepan-4-yl)propan-1-amine
CID 62411870
1-(1-propan-2-ylazetidin-3-yl)-3,6-dihydro-2H-pyridine
CID 170255458
1-methyl-4-propan-2-ylpiperazine;1-propan-2-ylazepane
CID 170616932
N-propyl-3-(1,4-thiazepan-4-yl)butan-1-amine
CID 62412235

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-3,6-dihydro-2H-pyridine;4-propan-2-yl-1,4-thiazepane?
The IUPAC name of ethane;1-methyl-3,6-dihydro-2H-pyridine;4-propan-2-yl-1,4-thiazepane (CID 168942708) is ethane;1-methyl-3,6-dihydro-2H-pyridine;4-propan-2-yl-1,4-thiazepane.
What is the SMILES notation for ethane;1-methyl-3,6-dihydro-2H-pyridine;4-propan-2-yl-1,4-thiazepane?
The canonical SMILES for ethane;1-methyl-3,6-dihydro-2H-pyridine;4-propan-2-yl-1,4-thiazepane is CC.CC(C)N1CCCSCC1.CN1CC=CCC1.
What is the InChIKey of ethane;1-methyl-3,6-dihydro-2H-pyridine;4-propan-2-yl-1,4-thiazepane?
The InChIKey is XUDZOTOSIROCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NS.C6H11N.C2H6/c1-8(2)9-4-3-6-10-7-5-9;1-7-5-3-2-4-6-7;1-2/h8H,3-7H2,1-2H3;2-3H,4-6H2,1H3;1-2H3.
What are the key properties of ethane;1-methyl-3,6-dihydro-2H-pyridine;4-propan-2-yl-1,4-thiazepane?
ethane;1-methyl-3,6-dihydro-2H-pyridine;4-propan-2-yl-1,4-thiazepane has a molecular weight of 286.53 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-3,6-dihydro-2H-pyridine;4-propan-2-yl-1,4-thiazepane is sourced from PubChem (CID 168942708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).