N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine

C17H23ClN2S — CID 43783441

IUPACN-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
SMILESClc1ccc2c(c1)C(NC1CCN3CCCCC13)CCS2
InChIInChI=1S/C17H23ClN2S/c18-12-4-5-17-13(11-12)14(7-10-21-17)19-15-6-9-20-8-2-1-3-16(15)20/h4-5,11,14-16,19H,1-3,6-10H2
InChIKeyXOVWICDKICKNRW-UHFFFAOYSA-N
MW322.91 g/mol
LogP4.09
Rot. Bonds2

About N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine

N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (PubChem CID 43783441) has the molecular formula C17H23ClN2S and a molecular weight of 322.91 g/mol. Its IUPAC name is N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine.

Molecular Properties

Compound NameN-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
PubChem CID43783441
Molecular FormulaC17H23ClN2S
Molecular Weight322.91 g/mol
Exact Mass322.13
IUPAC NameN-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
SMILESClc1ccc2c(c1)C(NC1CCN3CCCCC13)CCS2
InChIInChI=1S/C17H23ClN2S/c18-12-4-5-17-13(11-12)14(7-10-21-17)19-15-6-9-20-8-2-1-3-16(15)20/h4-5,11,14-16,19H,1-3,6-10H2
InChIKeyXOVWICDKICKNRW-UHFFFAOYSA-N
XLogP4.09
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.91
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)pyrrolidin-3-amine
CID 79730659
6-chloro-N-(4-methylcyclohexyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43232535
[2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]cyclopentyl]methanol
CID 103786082
6-chloro-N-(3,5-dimethylcyclohexyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 64751758
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-1,2,5-trimethylpiperidin-4-amine
CID 43723369
6-chloro-N-(1,1-dioxothian-4-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43723375
6-chloro-N-ethyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43538840
6-chloro-N-propyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43538839
6-chloro-N-(3-methylbutan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43723344
1-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2,3-dihydro-1H-indene-1,5-diamine
CID 79726521
5-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-1-methylpiperidin-2-one
CID 64654307
N-(4-bromo-2,6-dichlorophenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine
CID 63425801

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine?
The IUPAC name of N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (CID 43783441) is N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine.
What is the SMILES notation for N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine?
The canonical SMILES for N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine is Clc1ccc2c(c1)C(NC1CCN3CCCCC13)CCS2.
What is the InChIKey of N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine?
The InChIKey is XOVWICDKICKNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2S/c18-12-4-5-17-13(11-12)14(7-10-21-17)19-15-6-9-20-8-2-1-3-16(15)20/h4-5,11,14-16,19H,1-3,6-10H2.
What are the key properties of N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine?
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine has a molecular weight of 322.91 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine is sourced from PubChem (CID 43783441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).