(4aS,9aR)-N-methyl-3,4,9,9a-tetrahydro-1H-indeno[2,1-c]thiopyran-4a-amine;hydrochloride

C13H18ClNS — CID 22841676

IUPAC(4aS,9aR)-N-methyl-3,4,9,9a-tetrahydro-1H-indeno[2,1-c]thiopyran-4a-amine;hydrochloride
SMILESCN[C@@]12CCSC[C@@H]1Cc1ccccc12.Cl
InChIInChI=1S/C13H17NS.ClH/c1-14-13-6-7-15-9-11(13)8-10-4-2-3-5-12(10)13;/h2-5,11,14H,6-9H2,1H3;1H/t11-,13-;/m0./s1
InChIKeyFPDLOPWYJUPFEE-JZKFLRDJSA-N
MW255.81 g/mol
LogP2.83
Rot. Bonds1

About (4aS,9aR)-N-methyl-3,4,9,9a-tetrahydro-1H-indeno[2,1-c]thiopyran-4a-amine;hydrochloride

(4aS,9aR)-N-methyl-3,4,9,9a-tetrahydro-1H-indeno[2,1-c]thiopyran-4a-amine;hydrochloride (PubChem CID 22841676) has the molecular formula C13H18ClNS and a molecular weight of 255.81 g/mol. Its IUPAC name is (4aS,9aR)-N-methyl-3,4,9,9a-tetrahydro-1H-indeno[2,1-c]thiopyran-4a-amine;hydrochloride.

Molecular Properties

Compound Name(4aS,9aR)-N-methyl-3,4,9,9a-tetrahydro-1H-indeno[2,1-c]thiopyran-4a-amine;hydrochloride
PubChem CID22841676
Molecular FormulaC13H18ClNS
Molecular Weight255.81 g/mol
Exact Mass255.08
IUPAC Name(4aS,9aR)-N-methyl-3,4,9,9a-tetrahydro-1H-indeno[2,1-c]thiopyran-4a-amine;hydrochloride
SMILESCN[C@@]12CCSC[C@@H]1Cc1ccccc12.Cl
InChIInChI=1S/C13H17NS.ClH/c1-14-13-6-7-15-9-11(13)8-10-4-2-3-5-12(10)13;/h2-5,11,14H,6-9H2,1H3;1H/t11-,13-;/m0./s1
InChIKeyFPDLOPWYJUPFEE-JZKFLRDJSA-N
XLogP2.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.81
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,9aR)-N-methyl-3,4,9,9a-tetrahydro-1H-indeno[2,1-c]thiopyran-4a-amine;hydrochloride?
The IUPAC name of (4aS,9aR)-N-methyl-3,4,9,9a-tetrahydro-1H-indeno[2,1-c]thiopyran-4a-amine;hydrochloride (CID 22841676) is (4aS,9aR)-N-methyl-3,4,9,9a-tetrahydro-1H-indeno[2,1-c]thiopyran-4a-amine;hydrochloride.
What is the SMILES notation for (4aS,9aR)-N-methyl-3,4,9,9a-tetrahydro-1H-indeno[2,1-c]thiopyran-4a-amine;hydrochloride?
The canonical SMILES for (4aS,9aR)-N-methyl-3,4,9,9a-tetrahydro-1H-indeno[2,1-c]thiopyran-4a-amine;hydrochloride is CN[C@@]12CCSC[C@@H]1Cc1ccccc12.Cl.
What is the InChIKey of (4aS,9aR)-N-methyl-3,4,9,9a-tetrahydro-1H-indeno[2,1-c]thiopyran-4a-amine;hydrochloride?
The InChIKey is FPDLOPWYJUPFEE-JZKFLRDJSA-N. The full InChI is InChI=1S/C13H17NS.ClH/c1-14-13-6-7-15-9-11(13)8-10-4-2-3-5-12(10)13;/h2-5,11,14H,6-9H2,1H3;1H/t11-,13-;/m0./s1.
What are the key properties of (4aS,9aR)-N-methyl-3,4,9,9a-tetrahydro-1H-indeno[2,1-c]thiopyran-4a-amine;hydrochloride?
(4aS,9aR)-N-methyl-3,4,9,9a-tetrahydro-1H-indeno[2,1-c]thiopyran-4a-amine;hydrochloride has a molecular weight of 255.81 g/mol, XLogP of 2.83, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aR)-N-methyl-3,4,9,9a-tetrahydro-1H-indeno[2,1-c]thiopyran-4a-amine;hydrochloride is sourced from PubChem (CID 22841676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).