[2-(2-amino-2-butylhexyl)sulfanyl-5-fluorophenyl]-phenylmethanone

C23H30FNOS — CID 23074217

IUPAC[2-(2-amino-2-butylhexyl)sulfanyl-5-fluorophenyl]-phenylmethanone
SMILESCCCCC(N)(CCCC)CSc1ccc(F)cc1C(=O)c1ccccc1
InChIInChI=1S/C23H30FNOS/c1-3-5-14-23(25,15-6-4-2)17-27-21-13-12-19(24)16-20(21)22(26)18-10-8-7-9-11-18/h7-13,16H,3-6,14-15,17,25H2,1-2H3
InChIKeyQKVLTGRWZQJQCM-UHFFFAOYSA-N
MW387.56 g/mol
LogP6.23
Rot. Bonds11

About [2-(2-amino-2-butylhexyl)sulfanyl-5-fluorophenyl]-phenylmethanone

[2-(2-amino-2-butylhexyl)sulfanyl-5-fluorophenyl]-phenylmethanone (PubChem CID 23074217) has the molecular formula C23H30FNOS and a molecular weight of 387.56 g/mol. Its IUPAC name is [2-(2-amino-2-butylhexyl)sulfanyl-5-fluorophenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-(2-amino-2-butylhexyl)sulfanyl-5-fluorophenyl]-phenylmethanone
PubChem CID23074217
Molecular FormulaC23H30FNOS
Molecular Weight387.56 g/mol
Exact Mass387.20
IUPAC Name[2-(2-amino-2-butylhexyl)sulfanyl-5-fluorophenyl]-phenylmethanone
SMILESCCCCC(N)(CCCC)CSc1ccc(F)cc1C(=O)c1ccccc1
InChIInChI=1S/C23H30FNOS/c1-3-5-14-23(25,15-6-4-2)17-27-21-13-12-19(24)16-20(21)22(26)18-10-8-7-9-11-18/h7-13,16H,3-6,14-15,17,25H2,1-2H3
InChIKeyQKVLTGRWZQJQCM-UHFFFAOYSA-N
XLogP6.23
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.56
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(2-amino-2-butylhexyl)sulfanyl-5-fluorophenyl]-phenylmethanone?
The IUPAC name of [2-(2-amino-2-butylhexyl)sulfanyl-5-fluorophenyl]-phenylmethanone (CID 23074217) is [2-(2-amino-2-butylhexyl)sulfanyl-5-fluorophenyl]-phenylmethanone.
What is the SMILES notation for [2-(2-amino-2-butylhexyl)sulfanyl-5-fluorophenyl]-phenylmethanone?
The canonical SMILES for [2-(2-amino-2-butylhexyl)sulfanyl-5-fluorophenyl]-phenylmethanone is CCCCC(N)(CCCC)CSc1ccc(F)cc1C(=O)c1ccccc1.
What is the InChIKey of [2-(2-amino-2-butylhexyl)sulfanyl-5-fluorophenyl]-phenylmethanone?
The InChIKey is QKVLTGRWZQJQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FNOS/c1-3-5-14-23(25,15-6-4-2)17-27-21-13-12-19(24)16-20(21)22(26)18-10-8-7-9-11-18/h7-13,16H,3-6,14-15,17,25H2,1-2H3.
What are the key properties of [2-(2-amino-2-butylhexyl)sulfanyl-5-fluorophenyl]-phenylmethanone?
[2-(2-amino-2-butylhexyl)sulfanyl-5-fluorophenyl]-phenylmethanone has a molecular weight of 387.56 g/mol, XLogP of 6.23, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-amino-2-butylhexyl)sulfanyl-5-fluorophenyl]-phenylmethanone is sourced from PubChem (CID 23074217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).