4-[[(1R)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]benzenethiol

C15H12Cl2OS — CID 139298700

IUPAC4-[[(1R)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]benzenethiol
SMILESSc1ccc(O[C@@H]2CCc3c(Cl)cc(Cl)cc32)cc1
InChIInChI=1S/C15H12Cl2OS/c16-9-7-13-12(14(17)8-9)5-6-15(13)18-10-1-3-11(19)4-2-10/h1-4,7-8,15,19H,5-6H2/t15-/m1/s1
InChIKeyUPCUHHBIFSDCRS-OAHLLOKOSA-N
MW311.23 g/mol
LogP5.35
Rot. Bonds2

About 4-[[(1R)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]benzenethiol

4-[[(1R)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]benzenethiol (PubChem CID 139298700) has the molecular formula C15H12Cl2OS and a molecular weight of 311.23 g/mol. Its IUPAC name is 4-[[(1R)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]benzenethiol.

Molecular Properties

Compound Name4-[[(1R)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]benzenethiol
PubChem CID139298700
Molecular FormulaC15H12Cl2OS
Molecular Weight311.23 g/mol
Exact Mass310.00
IUPAC Name4-[[(1R)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]benzenethiol
SMILESSc1ccc(O[C@@H]2CCc3c(Cl)cc(Cl)cc32)cc1
InChIInChI=1S/C15H12Cl2OS/c16-9-7-13-12(14(17)8-9)5-6-15(13)18-10-1-3-11(19)4-2-10/h1-4,7-8,15,19H,5-6H2/t15-/m1/s1
InChIKeyUPCUHHBIFSDCRS-OAHLLOKOSA-N
XLogP5.35
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.23
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-[[(1S)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3,5-dimethyl-1,2,4-triazole
CID 173094096
5-[4-[(4,6-dichloro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]-2,4-dimethyl-1,3-thiazole
CID 141341682
(1S)-1,4,6-trichloro-2,3-dihydro-1H-indene
CID 94828375
(2R,3R)-N,N'-bis[2-[2-[2-[[4-[[(1R)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide
CID 163788913
1-amino-5,7-dichloro-1,2,3,4-tetrahydronaphthalen-2-ol
CID 45043209
2-amino-5,7-dichloro-1,2,3,4-tetrahydronaphthalen-1-ol;hydrochloride
CID 71432274
(4Z)-2-[4-[(4-chloro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol
CID 123224029
(1S)-5,7-dichloro-1,2,3,4-tetrahydronaphthalen-1-amine
CID 51441576
5,7-dichloro-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride
CID 71432271
4-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-7-[2-[2-[2-[[4-[[(1R)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-4-methyl-1,7-dioxoheptan-4-yl]amino]-4-oxobutanoic acid
CID 139299113
N-[1-[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpiperidin-4-yl]-4-[4-[[4-[[1-[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpiperidin-4-yl]amino]-4-oxobutyl]carbamoylamino]butylcarbamoylamino]butanamide
CID 166967875
(3S)-3-[4-[[(1R)-4-chloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-ethoxypropan-1-ol
CID 67058210

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]benzenethiol?
The IUPAC name of 4-[[(1R)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]benzenethiol (CID 139298700) is 4-[[(1R)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]benzenethiol.
What is the SMILES notation for 4-[[(1R)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]benzenethiol?
The canonical SMILES for 4-[[(1R)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]benzenethiol is Sc1ccc(O[C@@H]2CCc3c(Cl)cc(Cl)cc32)cc1.
What is the InChIKey of 4-[[(1R)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]benzenethiol?
The InChIKey is UPCUHHBIFSDCRS-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H12Cl2OS/c16-9-7-13-12(14(17)8-9)5-6-15(13)18-10-1-3-11(19)4-2-10/h1-4,7-8,15,19H,5-6H2/t15-/m1/s1.
What are the key properties of 4-[[(1R)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]benzenethiol?
4-[[(1R)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]benzenethiol has a molecular weight of 311.23 g/mol, XLogP of 5.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]benzenethiol is sourced from PubChem (CID 139298700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).