(3R)-2-butyl-3-(4-fluorophenyl)sulfanyl-3H-isoindol-1-one

C18H18FNOS — CID 7315996

IUPAC(3R)-2-butyl-3-(4-fluorophenyl)sulfanyl-3H-isoindol-1-one
SMILESCCCCN1C(=O)c2ccccc2[C@H]1Sc1ccc(F)cc1
InChIInChI=1S/C18H18FNOS/c1-2-3-12-20-17(21)15-6-4-5-7-16(15)18(20)22-14-10-8-13(19)9-11-14/h4-11,18H,2-3,12H2,1H3/t18-/m1/s1
InChIKeyAPBUPMPDUVDNIX-GOSISDBHSA-N
MW315.41 g/mol
LogP4.87
Rot. Bonds5

About (3R)-2-butyl-3-(4-fluorophenyl)sulfanyl-3H-isoindol-1-one

(3R)-2-butyl-3-(4-fluorophenyl)sulfanyl-3H-isoindol-1-one (PubChem CID 7315996) has the molecular formula C18H18FNOS and a molecular weight of 315.41 g/mol. Its IUPAC name is (3R)-2-butyl-3-(4-fluorophenyl)sulfanyl-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R)-2-butyl-3-(4-fluorophenyl)sulfanyl-3H-isoindol-1-one
PubChem CID7315996
Molecular FormulaC18H18FNOS
Molecular Weight315.41 g/mol
Exact Mass315.11
IUPAC Name(3R)-2-butyl-3-(4-fluorophenyl)sulfanyl-3H-isoindol-1-one
SMILESCCCCN1C(=O)c2ccccc2[C@H]1Sc1ccc(F)cc1
InChIInChI=1S/C18H18FNOS/c1-2-3-12-20-17(21)15-6-4-5-7-16(15)18(20)22-14-10-8-13(19)9-11-14/h4-11,18H,2-3,12H2,1H3/t18-/m1/s1
InChIKeyAPBUPMPDUVDNIX-GOSISDBHSA-N
XLogP4.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-butoxyphenyl)-3-butyl-1,2-dihydroquinazolin-4-one
CID 54778916
(3S)-2-butyl-3-(3-methylbutylamino)-3H-isoindol-1-one
CID 41190560
(3S)-2-butyl-3-(1,2-dimethylindol-3-yl)-3H-isoindol-1-one
CID 41031698
6-[dimethyl-[3-(3-oxo-1-propan-2-ylsulfanyl-1H-isoindol-2-yl)propyl]azaniumyl]hexyl-dimethyl-[3-(3-oxo-1-propan-2-ylsulfanyl-1H-isoindol-2-yl)propyl]azanium dibromide
CID 10795566
3-(4-fluorophenyl)-2-methyl-3H-isoindol-1-one
CID 132524924
(3R)-3-[2-(4-fluorophenyl)-1H-indol-3-yl]-2-propyl-3H-isoindol-1-one
CID 41066037
2-butyl-3-(2-nitroanilino)-3H-isoindol-1-one
CID 3884698
3-butyl-2-[2-(2-methylprop-2-enoxy)phenyl]-1,2-dihydroquinazolin-4-one
CID 54780257
(3S)-2-butyl-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one
CID 41031659
3-butyl-5-ethyl-2-(2-fluorophenyl)imidazolidin-4-one
CID 83237650
4-amino-1-butyl-5-(2-fluorophenyl)pyrrolidin-2-one
CID 82193210
(3aS,11bR)-2-butyl-3a,11b-dihydrophenanthro[9,10-c]pyrrole-1,3-dione
CID 7832380

Frequently Asked Questions

What is the IUPAC name of (3R)-2-butyl-3-(4-fluorophenyl)sulfanyl-3H-isoindol-1-one?
The IUPAC name of (3R)-2-butyl-3-(4-fluorophenyl)sulfanyl-3H-isoindol-1-one (CID 7315996) is (3R)-2-butyl-3-(4-fluorophenyl)sulfanyl-3H-isoindol-1-one.
What is the SMILES notation for (3R)-2-butyl-3-(4-fluorophenyl)sulfanyl-3H-isoindol-1-one?
The canonical SMILES for (3R)-2-butyl-3-(4-fluorophenyl)sulfanyl-3H-isoindol-1-one is CCCCN1C(=O)c2ccccc2[C@H]1Sc1ccc(F)cc1.
What is the InChIKey of (3R)-2-butyl-3-(4-fluorophenyl)sulfanyl-3H-isoindol-1-one?
The InChIKey is APBUPMPDUVDNIX-GOSISDBHSA-N. The full InChI is InChI=1S/C18H18FNOS/c1-2-3-12-20-17(21)15-6-4-5-7-16(15)18(20)22-14-10-8-13(19)9-11-14/h4-11,18H,2-3,12H2,1H3/t18-/m1/s1.
What are the key properties of (3R)-2-butyl-3-(4-fluorophenyl)sulfanyl-3H-isoindol-1-one?
(3R)-2-butyl-3-(4-fluorophenyl)sulfanyl-3H-isoindol-1-one has a molecular weight of 315.41 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-butyl-3-(4-fluorophenyl)sulfanyl-3H-isoindol-1-one is sourced from PubChem (CID 7315996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).