1-(4-fluorophenyl)sulfanyl-4-(oxolan-2-yl)butan-2-amine

C14H20FNOS — CID 66072631

IUPAC1-(4-fluorophenyl)sulfanyl-4-(oxolan-2-yl)butan-2-amine
SMILESNC(CCC1CCCO1)CSc1ccc(F)cc1
InChIInChI=1S/C14H20FNOS/c15-11-3-7-14(8-4-11)18-10-12(16)5-6-13-2-1-9-17-13/h3-4,7-8,12-13H,1-2,5-6,9-10,16H2
InChIKeyQIHHZKHSYBMCSC-UHFFFAOYSA-N
MW269.38 g/mol
LogP3.20
Rot. Bonds6

About 1-(4-fluorophenyl)sulfanyl-4-(oxolan-2-yl)butan-2-amine

1-(4-fluorophenyl)sulfanyl-4-(oxolan-2-yl)butan-2-amine (PubChem CID 66072631) has the molecular formula C14H20FNOS and a molecular weight of 269.38 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfanyl-4-(oxolan-2-yl)butan-2-amine.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfanyl-4-(oxolan-2-yl)butan-2-amine
PubChem CID66072631
Molecular FormulaC14H20FNOS
Molecular Weight269.38 g/mol
Exact Mass269.12
IUPAC Name1-(4-fluorophenyl)sulfanyl-4-(oxolan-2-yl)butan-2-amine
SMILESNC(CCC1CCCO1)CSc1ccc(F)cc1
InChIInChI=1S/C14H20FNOS/c15-11-3-7-14(8-4-11)18-10-12(16)5-6-13-2-1-9-17-13/h3-4,7-8,12-13H,1-2,5-6,9-10,16H2
InChIKeyQIHHZKHSYBMCSC-UHFFFAOYSA-N
XLogP3.20
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfanyl-4-(oxolan-2-yl)butan-2-amine?
The IUPAC name of 1-(4-fluorophenyl)sulfanyl-4-(oxolan-2-yl)butan-2-amine (CID 66072631) is 1-(4-fluorophenyl)sulfanyl-4-(oxolan-2-yl)butan-2-amine.
What is the SMILES notation for 1-(4-fluorophenyl)sulfanyl-4-(oxolan-2-yl)butan-2-amine?
The canonical SMILES for 1-(4-fluorophenyl)sulfanyl-4-(oxolan-2-yl)butan-2-amine is NC(CCC1CCCO1)CSc1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)sulfanyl-4-(oxolan-2-yl)butan-2-amine?
The InChIKey is QIHHZKHSYBMCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNOS/c15-11-3-7-14(8-4-11)18-10-12(16)5-6-13-2-1-9-17-13/h3-4,7-8,12-13H,1-2,5-6,9-10,16H2.
What are the key properties of 1-(4-fluorophenyl)sulfanyl-4-(oxolan-2-yl)butan-2-amine?
1-(4-fluorophenyl)sulfanyl-4-(oxolan-2-yl)butan-2-amine has a molecular weight of 269.38 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfanyl-4-(oxolan-2-yl)butan-2-amine is sourced from PubChem (CID 66072631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).