3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromen-5-amine;hydrochloride

C9H18ClNS — CID 71389042

IUPAC3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromen-5-amine;hydrochloride
SMILESCl.NC1CCCC2SCCCC12
InChIInChI=1S/C9H17NS.ClH/c10-8-4-1-5-9-7(8)3-2-6-11-9;/h7-9H,1-6,10H2;1H
InChIKeyFFJBAWRFBJQJMH-UHFFFAOYSA-N
MW207.77 g/mol
LogP2.43
Rot. Bonds

About 3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromen-5-amine;hydrochloride

3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromen-5-amine;hydrochloride (PubChem CID 71389042) has the molecular formula C9H18ClNS and a molecular weight of 207.77 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromen-5-amine;hydrochloride.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromen-5-amine;hydrochloride
PubChem CID71389042
Molecular FormulaC9H18ClNS
Molecular Weight207.77 g/mol
Exact Mass207.08
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromen-5-amine;hydrochloride
SMILESCl.NC1CCCC2SCCCC12
InChIInChI=1S/C9H17NS.ClH/c10-8-4-1-5-9-7(8)3-2-6-11-9;/h7-9H,1-6,10H2;1H
InChIKeyFFJBAWRFBJQJMH-UHFFFAOYSA-N
XLogP2.43
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.77
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromen-5-amine;hydrochloride?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromen-5-amine;hydrochloride (CID 71389042) is 3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromen-5-amine;hydrochloride.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromen-5-amine;hydrochloride?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromen-5-amine;hydrochloride is Cl.NC1CCCC2SCCCC12.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromen-5-amine;hydrochloride?
The InChIKey is FFJBAWRFBJQJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS.ClH/c10-8-4-1-5-9-7(8)3-2-6-11-9;/h7-9H,1-6,10H2;1H.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromen-5-amine;hydrochloride?
3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromen-5-amine;hydrochloride has a molecular weight of 207.77 g/mol, XLogP of 2.43, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromen-5-amine;hydrochloride is sourced from PubChem (CID 71389042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).