5'-chlorospiro[1,3-dithiolane-2,4'-2,3-dihydro-1H-isoquinoline]

C11H12ClNS2 — CID 20703592

IUPAC5'-chlorospiro[1,3-dithiolane-2,4'-2,3-dihydro-1H-isoquinoline]
SMILESClc1cccc2c1C1(CNC2)SCCS1
InChIInChI=1S/C11H12ClNS2/c12-9-3-1-2-8-6-13-7-11(10(8)9)14-4-5-15-11/h1-3,13H,4-7H2
InChIKeyQFPNUDZXCVOPCC-UHFFFAOYSA-N
MW257.81 g/mol
LogP3.08
Rot. Bonds

About 5'-chlorospiro[1,3-dithiolane-2,4'-2,3-dihydro-1H-isoquinoline]

5'-chlorospiro[1,3-dithiolane-2,4'-2,3-dihydro-1H-isoquinoline] (PubChem CID 20703592) has the molecular formula C11H12ClNS2 and a molecular weight of 257.81 g/mol. Its IUPAC name is 5'-chlorospiro[1,3-dithiolane-2,4'-2,3-dihydro-1H-isoquinoline].

Molecular Properties

Compound Name5'-chlorospiro[1,3-dithiolane-2,4'-2,3-dihydro-1H-isoquinoline]
PubChem CID20703592
Molecular FormulaC11H12ClNS2
Molecular Weight257.81 g/mol
Exact Mass257.01
IUPAC Name5'-chlorospiro[1,3-dithiolane-2,4'-2,3-dihydro-1H-isoquinoline]
SMILESClc1cccc2c1C1(CNC2)SCCS1
InChIInChI=1S/C11H12ClNS2/c12-9-3-1-2-8-6-13-7-11(10(8)9)14-4-5-15-11/h1-3,13H,4-7H2
InChIKeyQFPNUDZXCVOPCC-UHFFFAOYSA-N
XLogP3.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.81
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5'-chlorospiro[1,3-dithiolane-2,4'-2,3-dihydro-1H-isoquinoline] with MolForge

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Related Compounds

8-Chloro-1,2,3,4-tetrahydroisoquinoline
CID 12595071
5-Chloro-1,2,3,4-tetrahydroisoquinoline
CID 12595083
5-Chloro-1,2,3,4-tetrahydroisoquinoline hydrochloride
CID 45074004
8-chloro-6-fluoro-3,3-dimethyl-N-propyl-1,4-dihydroisothiochromen-4-amine
CID 82885977
8-chloro-N-ethyl-6-fluoro-3,4-dihydro-1H-isothiochromen-4-amine
CID 82886396
8-chloro-N-ethyl-6-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine
CID 82886421
8-chloro-6-fluoro-3-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 82886614
8-chloro-6-fluoro-N,3-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 82886794
8-chloro-6-fluoro-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 82887495
8-chloro-6-fluoro-N,3,3-trimethyl-1,4-dihydroisothiochromen-4-amine
CID 82887919
8-chloro-N-ethyl-6-fluoro-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 82888099
8-chloro-6-fluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 82888484

Frequently Asked Questions

What is the IUPAC name of 5'-chlorospiro[1,3-dithiolane-2,4'-2,3-dihydro-1H-isoquinoline]?
The IUPAC name of 5'-chlorospiro[1,3-dithiolane-2,4'-2,3-dihydro-1H-isoquinoline] (CID 20703592) is 5'-chlorospiro[1,3-dithiolane-2,4'-2,3-dihydro-1H-isoquinoline].
What is the SMILES notation for 5'-chlorospiro[1,3-dithiolane-2,4'-2,3-dihydro-1H-isoquinoline]?
The canonical SMILES for 5'-chlorospiro[1,3-dithiolane-2,4'-2,3-dihydro-1H-isoquinoline] is Clc1cccc2c1C1(CNC2)SCCS1.
What is the InChIKey of 5'-chlorospiro[1,3-dithiolane-2,4'-2,3-dihydro-1H-isoquinoline]?
The InChIKey is QFPNUDZXCVOPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNS2/c12-9-3-1-2-8-6-13-7-11(10(8)9)14-4-5-15-11/h1-3,13H,4-7H2.
What are the key properties of 5'-chlorospiro[1,3-dithiolane-2,4'-2,3-dihydro-1H-isoquinoline]?
5'-chlorospiro[1,3-dithiolane-2,4'-2,3-dihydro-1H-isoquinoline] has a molecular weight of 257.81 g/mol, XLogP of 3.08, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-chlorospiro[1,3-dithiolane-2,4'-2,3-dihydro-1H-isoquinoline] is sourced from PubChem (CID 20703592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).