(4R)-6-chloro-2-(thiolan-3-yl)-3,4-dihydro-2H-chromen-4-amine

C13H16ClNOS — CID 107133991

IUPAC(4R)-6-chloro-2-(thiolan-3-yl)-3,4-dihydro-2H-chromen-4-amine
SMILESN[C@@H]1CC(C2CCSC2)Oc2ccc(Cl)cc21
InChIInChI=1S/C13H16ClNOS/c14-9-1-2-12-10(5-9)11(15)6-13(16-12)8-3-4-17-7-8/h1-2,5,8,11,13H,3-4,6-7,15H2/t8?,11-,13?/m1/s1
InChIKeyDTYBFMKFYIDSBL-UHLWVNKISA-N
MW269.80 g/mol
LogP3.24
Rot. Bonds1

About (4R)-6-chloro-2-(thiolan-3-yl)-3,4-dihydro-2H-chromen-4-amine

(4R)-6-chloro-2-(thiolan-3-yl)-3,4-dihydro-2H-chromen-4-amine (PubChem CID 107133991) has the molecular formula C13H16ClNOS and a molecular weight of 269.80 g/mol. Its IUPAC name is (4R)-6-chloro-2-(thiolan-3-yl)-3,4-dihydro-2H-chromen-4-amine.

Molecular Properties

Compound Name(4R)-6-chloro-2-(thiolan-3-yl)-3,4-dihydro-2H-chromen-4-amine
PubChem CID107133991
Molecular FormulaC13H16ClNOS
Molecular Weight269.80 g/mol
Exact Mass269.06
IUPAC Name(4R)-6-chloro-2-(thiolan-3-yl)-3,4-dihydro-2H-chromen-4-amine
SMILESN[C@@H]1CC(C2CCSC2)Oc2ccc(Cl)cc21
InChIInChI=1S/C13H16ClNOS/c14-9-1-2-12-10(5-9)11(15)6-13(16-12)8-3-4-17-7-8/h1-2,5,8,11,13H,3-4,6-7,15H2/t8?,11-,13?/m1/s1
InChIKeyDTYBFMKFYIDSBL-UHLWVNKISA-N
XLogP3.24
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.80
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-6-methyl-2-(thiolan-3-yl)-3,4-dihydro-2H-chromen-4-amine
CID 107134004
6-chloro-2-cyclopropyl-3,4-dihydro-2H-chromen-4-amine
CID 114709076
(4R)-6-chloro-2-(thiolan-3-yl)-3,4-dihydro-2H-chromen-4-ol
CID 107133958
(4S)-6-chloro-2-(3,5-dimethylcyclohex-3-en-1-yl)-3,4-dihydro-2H-chromen-4-amine
CID 103278027
(4S)-6-chloro-2-(4-cyclopropylphenyl)-3,4-dihydro-2H-chromen-4-amine
CID 104945331
(4R)-6-bromo-2-cyclopropyl-3,4-dihydro-2H-chromen-4-amine
CID 104947533
(4R)-6-chloro-2-ethyl-3,4-dihydro-2H-chromen-4-amine
CID 104945006
(4R)-6-chloro-2-(4-chloro-2-fluorophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 104980323
6-chloro-2-cyclobutyl-3,4-dihydro-2H-chromen-4-ol
CID 114714497
6-chloro-2-cyclopentyl-3,4-dihydro-2H-chromen-4-ol
CID 114714546
(4R)-6-chloro-2-(2-chlorophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 104945093
6-bromo-2-cycloheptyl-3,4-dihydro-2H-chromen-4-amine
CID 114710103

Frequently Asked Questions

What is the IUPAC name of (4R)-6-chloro-2-(thiolan-3-yl)-3,4-dihydro-2H-chromen-4-amine?
The IUPAC name of (4R)-6-chloro-2-(thiolan-3-yl)-3,4-dihydro-2H-chromen-4-amine (CID 107133991) is (4R)-6-chloro-2-(thiolan-3-yl)-3,4-dihydro-2H-chromen-4-amine.
What is the SMILES notation for (4R)-6-chloro-2-(thiolan-3-yl)-3,4-dihydro-2H-chromen-4-amine?
The canonical SMILES for (4R)-6-chloro-2-(thiolan-3-yl)-3,4-dihydro-2H-chromen-4-amine is N[C@@H]1CC(C2CCSC2)Oc2ccc(Cl)cc21.
What is the InChIKey of (4R)-6-chloro-2-(thiolan-3-yl)-3,4-dihydro-2H-chromen-4-amine?
The InChIKey is DTYBFMKFYIDSBL-UHLWVNKISA-N. The full InChI is InChI=1S/C13H16ClNOS/c14-9-1-2-12-10(5-9)11(15)6-13(16-12)8-3-4-17-7-8/h1-2,5,8,11,13H,3-4,6-7,15H2/t8?,11-,13?/m1/s1.
What are the key properties of (4R)-6-chloro-2-(thiolan-3-yl)-3,4-dihydro-2H-chromen-4-amine?
(4R)-6-chloro-2-(thiolan-3-yl)-3,4-dihydro-2H-chromen-4-amine has a molecular weight of 269.80 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-chloro-2-(thiolan-3-yl)-3,4-dihydro-2H-chromen-4-amine is sourced from PubChem (CID 107133991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).