1-bromo-2-tert-butylsulfanylbenzene;1-bromo-2-ethylsulfanylbenzene;5-chloro-3-ethyl-1H-indole;1,2-difluoro-4-propylbenzene;1,3-difluoro-2-propylbenzene;2,4-difluoro-1-propylbenzene;1,2-dimethyl-3-propylbenzene;1,3-dimethyl-2-propylbenzene;1-ethoxy-4-fluorobenzene;3-ethyl-5,6-difluoro-1H-indole;3-ethyl-6-fluoro-1H-indole;1-ethylsulfanyl-4-fluorobenzene;1-fluoro-4-(2-methylbutan-2-yl)benzene;5-fluoro-3-methyl-1H-indole;4-fluoro-2-methyl-1-propylbenzene;1-phenylpropan-2-ol

C152H179Br2ClF14N4O2S3 — CID 165058095

IUPAC1-bromo-2-tert-butylsulfanylbenzene;1-bromo-2-ethylsulfanylbenzene;5-chloro-3-ethyl-1H-indole;1,2-difluoro-4-propylbenzene;1,3-difluoro-2-propylbenzene;2,4-difluoro-1-propylbenzene;1,2-dimethyl-3-propylbenzene;1,3-dimethyl-2-propylbenzene;1-ethoxy-4-fluorobenzene;3-ethyl-5,6-difluoro-1H-indole;3-ethyl-6-fluoro-1H-indole;1-ethylsulfanyl-4-fluorobenzene;1-fluoro-4-(2-methylbutan-2-yl)benzene;5-fluoro-3-methyl-1H-indole;4-fluoro-2-methyl-1-propylbenzene;1-phenylpropan-2-ol
SMILESCC(C)(C)Sc1ccccc1Br.CC(O)Cc1ccccc1.CCC(C)(C)c1ccc(F)cc1.CCCc1c(C)cccc1C.CCCc1c(F)cccc1F.CCCc1ccc(F)c(F)c1.CCCc1ccc(F)cc1C.CCCc1ccc(F)cc1F.CCCc1cccc(C)c1C.CCOc1ccc(F)cc1.CCSc1ccc(F)cc1.CCSc1ccccc1Br.CCc1c[nH]c2cc(F)c(F)cc12.CCc1c[nH]c2cc(F)ccc12.CCc1c[nH]c2ccc(Cl)cc12.Cc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C11H15F.2C11H16.C10H13BrS.C10H10ClN.C10H9F2N.C10H10FN.C10H13F.3C9H10F2.C9H8FN.C9H12O.C8H9BrS.C8H9FO.C8H9FS/c1-4-11(2,3)9-5-7-10(12)8-6-9;1-4-6-11-8-5-7-9(2)10(11)3;1-4-6-11-9(2)7-5-8-10(11)3;1-10(2,3)12-9-7-5-4-6-8(9)11;1-2-7-6-12-10-4-3-8(11)5-9(7)10;1-2-6-5-13-10-4-9(12)8(11)3-7(6)10;1-2-7-6-12-10-5-8(11)3-4-9(7)10;1-3-4-9-5-6-10(11)7-8(9)2;1-2-4-7-8(10)5-3-6-9(7)11;1-2-3-7-4-5-8(10)6-9(7)11;1-2-3-7-4-5-8(10)9(11)6-7;1-6-5-11-9-3-2-7(10)4-8(6)9;1-8(10)7-9-5-3-2-4-6-9;1-2-10-8-6-4-3-5-7(8)9;2*1-2-10-8-5-3-7(9)4-6-8/h5-8H,4H2,1-3H3;2*5,7-8H,4,6H2,1-3H3;4-7H,1-3H3;3-6,12H,2H2,1H3;3-5,13H,2H2,1H3;3-6,12H,2H2,1H3;5-7H,3-4H2,1-2H3;3,5-6H,2,4H2,1H3;2*4-6H,2-3H2,1H3;2-5,11H,1H3;2-6,8,10H,7H2,1H3;3*3-6H,2H2,1H3
InChIKeyQTKWDNMCLBIMFI-UHFFFAOYSA-N
MW2651.56 g/mol
LogP48.41
Rot. Bonds26

About 1-bromo-2-tert-butylsulfanylbenzene;1-bromo-2-ethylsulfanylbenzene;5-chloro-3-ethyl-1H-indole;1,2-difluoro-4-propylbenzene;1,3-difluoro-2-propylbenzene;2,4-difluoro-1-propylbenzene;1,2-dimethyl-3-propylbenzene;1,3-dimethyl-2-propylbenzene;1-ethoxy-4-fluorobenzene;3-ethyl-5,6-difluoro-1H-indole;3-ethyl-6-fluoro-1H-indole;1-ethylsulfanyl-4-fluorobenzene;1-fluoro-4-(2-methylbutan-2-yl)benzene;5-fluoro-3-methyl-1H-indole;4-fluoro-2-methyl-1-propylbenzene;1-phenylpropan-2-ol

1-bromo-2-tert-butylsulfanylbenzene;1-bromo-2-ethylsulfanylbenzene;5-chloro-3-ethyl-1H-indole;1,2-difluoro-4-propylbenzene;1,3-difluoro-2-propylbenzene;2,4-difluoro-1-propylbenzene;1,2-dimethyl-3-propylbenzene;1,3-dimethyl-2-propylbenzene;1-ethoxy-4-fluorobenzene;3-ethyl-5,6-difluoro-1H-indole;3-ethyl-6-fluoro-1H-indole;1-ethylsulfanyl-4-fluorobenzene;1-fluoro-4-(2-methylbutan-2-yl)benzene;5-fluoro-3-methyl-1H-indole;4-fluoro-2-methyl-1-propylbenzene;1-phenylpropan-2-ol (PubChem CID 165058095) has the molecular formula C152H179Br2ClF14N4O2S3 and a molecular weight of 2651.56 g/mol. Its IUPAC name is 1-bromo-2-tert-butylsulfanylbenzene;1-bromo-2-ethylsulfanylbenzene;5-chloro-3-ethyl-1H-indole;1,2-difluoro-4-propylbenzene;1,3-difluoro-2-propylbenzene;2,4-difluoro-1-propylbenzene;1,2-dimethyl-3-propylbenzene;1,3-dimethyl-2-propylbenzene;1-ethoxy-4-fluorobenzene;3-ethyl-5,6-difluoro-1H-indole;3-ethyl-6-fluoro-1H-indole;1-ethylsulfanyl-4-fluorobenzene;1-fluoro-4-(2-methylbutan-2-yl)benzene;5-fluoro-3-methyl-1H-indole;4-fluoro-2-methyl-1-propylbenzene;1-phenylpropan-2-ol.

Molecular Properties

Compound Name1-bromo-2-tert-butylsulfanylbenzene;1-bromo-2-ethylsulfanylbenzene;5-chloro-3-ethyl-1H-indole;1,2-difluoro-4-propylbenzene;1,3-difluoro-2-propylbenzene;2,4-difluoro-1-propylbenzene;1,2-dimethyl-3-propylbenzene;1,3-dimethyl-2-propylbenzene;1-ethoxy-4-fluorobenzene;3-ethyl-5,6-difluoro-1H-indole;3-ethyl-6-fluoro-1H-indole;1-ethylsulfanyl-4-fluorobenzene;1-fluoro-4-(2-methylbutan-2-yl)benzene;5-fluoro-3-methyl-1H-indole;4-fluoro-2-methyl-1-propylbenzene;1-phenylpropan-2-ol
PubChem CID165058095
Molecular FormulaC152H179Br2ClF14N4O2S3
Molecular Weight2651.56 g/mol
Exact Mass2647.10
IUPAC Name1-bromo-2-tert-butylsulfanylbenzene;1-bromo-2-ethylsulfanylbenzene;5-chloro-3-ethyl-1H-indole;1,2-difluoro-4-propylbenzene;1,3-difluoro-2-propylbenzene;2,4-difluoro-1-propylbenzene;1,2-dimethyl-3-propylbenzene;1,3-dimethyl-2-propylbenzene;1-ethoxy-4-fluorobenzene;3-ethyl-5,6-difluoro-1H-indole;3-ethyl-6-fluoro-1H-indole;1-ethylsulfanyl-4-fluorobenzene;1-fluoro-4-(2-methylbutan-2-yl)benzene;5-fluoro-3-methyl-1H-indole;4-fluoro-2-methyl-1-propylbenzene;1-phenylpropan-2-ol
SMILESCC(C)(C)Sc1ccccc1Br.CC(O)Cc1ccccc1.CCC(C)(C)c1ccc(F)cc1.CCCc1c(C)cccc1C.CCCc1c(F)cccc1F.CCCc1ccc(F)c(F)c1.CCCc1ccc(F)cc1C.CCCc1ccc(F)cc1F.CCCc1cccc(C)c1C.CCOc1ccc(F)cc1.CCSc1ccc(F)cc1.CCSc1ccccc1Br.CCc1c[nH]c2cc(F)c(F)cc12.CCc1c[nH]c2cc(F)ccc12.CCc1c[nH]c2ccc(Cl)cc12.Cc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C11H15F.2C11H16.C10H13BrS.C10H10ClN.C10H9F2N.C10H10FN.C10H13F.3C9H10F2.C9H8FN.C9H12O.C8H9BrS.C8H9FO.C8H9FS/c1-4-11(2,3)9-5-7-10(12)8-6-9;1-4-6-11-8-5-7-9(2)10(11)3;1-4-6-11-9(2)7-5-8-10(11)3;1-10(2,3)12-9-7-5-4-6-8(9)11;1-2-7-6-12-10-4-3-8(11)5-9(7)10;1-2-6-5-13-10-4-9(12)8(11)3-7(6)10;1-2-7-6-12-10-5-8(11)3-4-9(7)10;1-3-4-9-5-6-10(11)7-8(9)2;1-2-4-7-8(10)5-3-6-9(7)11;1-2-3-7-4-5-8(10)6-9(7)11;1-2-3-7-4-5-8(10)9(11)6-7;1-6-5-11-9-3-2-7(10)4-8(6)9;1-8(10)7-9-5-3-2-4-6-9;1-2-10-8-6-4-3-5-7(8)9;2*1-2-10-8-5-3-7(9)4-6-8/h5-8H,4H2,1-3H3;2*5,7-8H,4,6H2,1-3H3;4-7H,1-3H3;3-6,12H,2H2,1H3;3-5,13H,2H2,1H3;3-6,12H,2H2,1H3;5-7H,3-4H2,1-2H3;3,5-6H,2,4H2,1H3;2*4-6H,2-3H2,1H3;2-5,11H,1H3;2-6,8,10H,7H2,1H3;3*3-6H,2H2,1H3
InChIKeyQTKWDNMCLBIMFI-UHFFFAOYSA-N
XLogP48.41
TPSA92.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms178
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002651.56
LogP ≤ 548.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 1-bromo-2-tert-butylsulfanylbenzene;1-bromo-2-ethylsulfanylbenzene;5-chloro-3-ethyl-1H-indole;1,2-difluoro-4-propylbenzene;1,3-difluoro-2-propylbenzene;2,4-difluoro-1-propylbenzene;1,2-dimethyl-3-propylbenzene;1,3-dimethyl-2-propylbenzene;1-ethoxy-4-fluorobenzene;3-ethyl-5,6-difluoro-1H-indole;3-ethyl-6-fluoro-1H-indole;1-ethylsulfanyl-4-fluorobenzene;1-fluoro-4-(2-methylbutan-2-yl)benzene;5-fluoro-3-methyl-1H-indole;4-fluoro-2-methyl-1-propylbenzene;1-phenylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-tert-butylsulfanylbenzene;1-bromo-2-ethylsulfanylbenzene;5-chloro-3-ethyl-1H-indole;1,2-difluoro-4-propylbenzene;1,3-difluoro-2-propylbenzene;2,4-difluoro-1-propylbenzene;1,2-dimethyl-3-propylbenzene;1,3-dimethyl-2-propylbenzene;1-ethoxy-4-fluorobenzene;3-ethyl-5,6-difluoro-1H-indole;3-ethyl-6-fluoro-1H-indole;1-ethylsulfanyl-4-fluorobenzene;1-fluoro-4-(2-methylbutan-2-yl)benzene;5-fluoro-3-methyl-1H-indole;4-fluoro-2-methyl-1-propylbenzene;1-phenylpropan-2-ol?
The IUPAC name of 1-bromo-2-tert-butylsulfanylbenzene;1-bromo-2-ethylsulfanylbenzene;5-chloro-3-ethyl-1H-indole;1,2-difluoro-4-propylbenzene;1,3-difluoro-2-propylbenzene;2,4-difluoro-1-propylbenzene;1,2-dimethyl-3-propylbenzene;1,3-dimethyl-2-propylbenzene;1-ethoxy-4-fluorobenzene;3-ethyl-5,6-difluoro-1H-indole;3-ethyl-6-fluoro-1H-indole;1-ethylsulfanyl-4-fluorobenzene;1-fluoro-4-(2-methylbutan-2-yl)benzene;5-fluoro-3-methyl-1H-indole;4-fluoro-2-methyl-1-propylbenzene;1-phenylpropan-2-ol (CID 165058095) is 1-bromo-2-tert-butylsulfanylbenzene;1-bromo-2-ethylsulfanylbenzene;5-chloro-3-ethyl-1H-indole;1,2-difluoro-4-propylbenzene;1,3-difluoro-2-propylbenzene;2,4-difluoro-1-propylbenzene;1,2-dimethyl-3-propylbenzene;1,3-dimethyl-2-propylbenzene;1-ethoxy-4-fluorobenzene;3-ethyl-5,6-difluoro-1H-indole;3-ethyl-6-fluoro-1H-indole;1-ethylsulfanyl-4-fluorobenzene;1-fluoro-4-(2-methylbutan-2-yl)benzene;5-fluoro-3-methyl-1H-indole;4-fluoro-2-methyl-1-propylbenzene;1-phenylpropan-2-ol.
What is the SMILES notation for 1-bromo-2-tert-butylsulfanylbenzene;1-bromo-2-ethylsulfanylbenzene;5-chloro-3-ethyl-1H-indole;1,2-difluoro-4-propylbenzene;1,3-difluoro-2-propylbenzene;2,4-difluoro-1-propylbenzene;1,2-dimethyl-3-propylbenzene;1,3-dimethyl-2-propylbenzene;1-ethoxy-4-fluorobenzene;3-ethyl-5,6-difluoro-1H-indole;3-ethyl-6-fluoro-1H-indole;1-ethylsulfanyl-4-fluorobenzene;1-fluoro-4-(2-methylbutan-2-yl)benzene;5-fluoro-3-methyl-1H-indole;4-fluoro-2-methyl-1-propylbenzene;1-phenylpropan-2-ol?
The canonical SMILES for 1-bromo-2-tert-butylsulfanylbenzene;1-bromo-2-ethylsulfanylbenzene;5-chloro-3-ethyl-1H-indole;1,2-difluoro-4-propylbenzene;1,3-difluoro-2-propylbenzene;2,4-difluoro-1-propylbenzene;1,2-dimethyl-3-propylbenzene;1,3-dimethyl-2-propylbenzene;1-ethoxy-4-fluorobenzene;3-ethyl-5,6-difluoro-1H-indole;3-ethyl-6-fluoro-1H-indole;1-ethylsulfanyl-4-fluorobenzene;1-fluoro-4-(2-methylbutan-2-yl)benzene;5-fluoro-3-methyl-1H-indole;4-fluoro-2-methyl-1-propylbenzene;1-phenylpropan-2-ol is CC(C)(C)Sc1ccccc1Br.CC(O)Cc1ccccc1.CCC(C)(C)c1ccc(F)cc1.CCCc1c(C)cccc1C.CCCc1c(F)cccc1F.CCCc1ccc(F)c(F)c1.CCCc1ccc(F)cc1C.CCCc1ccc(F)cc1F.CCCc1cccc(C)c1C.CCOc1ccc(F)cc1.CCSc1ccc(F)cc1.CCSc1ccccc1Br.CCc1c[nH]c2cc(F)c(F)cc12.CCc1c[nH]c2cc(F)ccc12.CCc1c[nH]c2ccc(Cl)cc12.Cc1c[nH]c2ccc(F)cc12.
What is the InChIKey of 1-bromo-2-tert-butylsulfanylbenzene;1-bromo-2-ethylsulfanylbenzene;5-chloro-3-ethyl-1H-indole;1,2-difluoro-4-propylbenzene;1,3-difluoro-2-propylbenzene;2,4-difluoro-1-propylbenzene;1,2-dimethyl-3-propylbenzene;1,3-dimethyl-2-propylbenzene;1-ethoxy-4-fluorobenzene;3-ethyl-5,6-difluoro-1H-indole;3-ethyl-6-fluoro-1H-indole;1-ethylsulfanyl-4-fluorobenzene;1-fluoro-4-(2-methylbutan-2-yl)benzene;5-fluoro-3-methyl-1H-indole;4-fluoro-2-methyl-1-propylbenzene;1-phenylpropan-2-ol?
The InChIKey is QTKWDNMCLBIMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F.2C11H16.C10H13BrS.C10H10ClN.C10H9F2N.C10H10FN.C10H13F.3C9H10F2.C9H8FN.C9H12O.C8H9BrS.C8H9FO.C8H9FS/c1-4-11(2,3)9-5-7-10(12)8-6-9;1-4-6-11-8-5-7-9(2)10(11)3;1-4-6-11-9(2)7-5-8-10(11)3;1-10(2,3)12-9-7-5-4-6-8(9)11;1-2-7-6-12-10-4-3-8(11)5-9(7)10;1-2-6-5-13-10-4-9(12)8(11)3-7(6)10;1-2-7-6-12-10-5-8(11)3-4-9(7)10;1-3-4-9-5-6-10(11)7-8(9)2;1-2-4-7-8(10)5-3-6-9(7)11;1-2-3-7-4-5-8(10)6-9(7)11;1-2-3-7-4-5-8(10)9(11)6-7;1-6-5-11-9-3-2-7(10)4-8(6)9;1-8(10)7-9-5-3-2-4-6-9;1-2-10-8-6-4-3-5-7(8)9;2*1-2-10-8-5-3-7(9)4-6-8/h5-8H,4H2,1-3H3;2*5,7-8H,4,6H2,1-3H3;4-7H,1-3H3;3-6,12H,2H2,1H3;3-5,13H,2H2,1H3;3-6,12H,2H2,1H3;5-7H,3-4H2,1-2H3;3,5-6H,2,4H2,1H3;2*4-6H,2-3H2,1H3;2-5,11H,1H3;2-6,8,10H,7H2,1H3;3*3-6H,2H2,1H3.
What are the key properties of 1-bromo-2-tert-butylsulfanylbenzene;1-bromo-2-ethylsulfanylbenzene;5-chloro-3-ethyl-1H-indole;1,2-difluoro-4-propylbenzene;1,3-difluoro-2-propylbenzene;2,4-difluoro-1-propylbenzene;1,2-dimethyl-3-propylbenzene;1,3-dimethyl-2-propylbenzene;1-ethoxy-4-fluorobenzene;3-ethyl-5,6-difluoro-1H-indole;3-ethyl-6-fluoro-1H-indole;1-ethylsulfanyl-4-fluorobenzene;1-fluoro-4-(2-methylbutan-2-yl)benzene;5-fluoro-3-methyl-1H-indole;4-fluoro-2-methyl-1-propylbenzene;1-phenylpropan-2-ol?
1-bromo-2-tert-butylsulfanylbenzene;1-bromo-2-ethylsulfanylbenzene;5-chloro-3-ethyl-1H-indole;1,2-difluoro-4-propylbenzene;1,3-difluoro-2-propylbenzene;2,4-difluoro-1-propylbenzene;1,2-dimethyl-3-propylbenzene;1,3-dimethyl-2-propylbenzene;1-ethoxy-4-fluorobenzene;3-ethyl-5,6-difluoro-1H-indole;3-ethyl-6-fluoro-1H-indole;1-ethylsulfanyl-4-fluorobenzene;1-fluoro-4-(2-methylbutan-2-yl)benzene;5-fluoro-3-methyl-1H-indole;4-fluoro-2-methyl-1-propylbenzene;1-phenylpropan-2-ol has a molecular weight of 2651.56 g/mol, XLogP of 48.41, 26 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-tert-butylsulfanylbenzene;1-bromo-2-ethylsulfanylbenzene;5-chloro-3-ethyl-1H-indole;1,2-difluoro-4-propylbenzene;1,3-difluoro-2-propylbenzene;2,4-difluoro-1-propylbenzene;1,2-dimethyl-3-propylbenzene;1,3-dimethyl-2-propylbenzene;1-ethoxy-4-fluorobenzene;3-ethyl-5,6-difluoro-1H-indole;3-ethyl-6-fluoro-1H-indole;1-ethylsulfanyl-4-fluorobenzene;1-fluoro-4-(2-methylbutan-2-yl)benzene;5-fluoro-3-methyl-1H-indole;4-fluoro-2-methyl-1-propylbenzene;1-phenylpropan-2-ol is sourced from PubChem (CID 165058095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).