3-amino-2-(4-fluorophenyl)sulfanylhexan-1-ol

C12H18FNOS — CID 114370100

IUPAC3-amino-2-(4-fluorophenyl)sulfanylhexan-1-ol
SMILESCCCC(N)C(CO)Sc1ccc(F)cc1
InChIInChI=1S/C12H18FNOS/c1-2-3-11(14)12(8-15)16-10-6-4-9(13)5-7-10/h4-7,11-12,15H,2-3,8,14H2,1H3
InChIKeyOIMBPSNGOUUYFC-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.41
Rot. Bonds6

About 3-amino-2-(4-fluorophenyl)sulfanylhexan-1-ol

3-amino-2-(4-fluorophenyl)sulfanylhexan-1-ol (PubChem CID 114370100) has the molecular formula C12H18FNOS and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-amino-2-(4-fluorophenyl)sulfanylhexan-1-ol.

Molecular Properties

Compound Name3-amino-2-(4-fluorophenyl)sulfanylhexan-1-ol
PubChem CID114370100
Molecular FormulaC12H18FNOS
Molecular Weight243.35 g/mol
Exact Mass243.11
IUPAC Name3-amino-2-(4-fluorophenyl)sulfanylhexan-1-ol
SMILESCCCC(N)C(CO)Sc1ccc(F)cc1
InChIInChI=1S/C12H18FNOS/c1-2-3-11(14)12(8-15)16-10-6-4-9(13)5-7-10/h4-7,11-12,15H,2-3,8,14H2,1H3
InChIKeyOIMBPSNGOUUYFC-UHFFFAOYSA-N
XLogP2.41
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(4-fluorophenyl)sulfanylhexan-1-ol?
The IUPAC name of 3-amino-2-(4-fluorophenyl)sulfanylhexan-1-ol (CID 114370100) is 3-amino-2-(4-fluorophenyl)sulfanylhexan-1-ol.
What is the SMILES notation for 3-amino-2-(4-fluorophenyl)sulfanylhexan-1-ol?
The canonical SMILES for 3-amino-2-(4-fluorophenyl)sulfanylhexan-1-ol is CCCC(N)C(CO)Sc1ccc(F)cc1.
What is the InChIKey of 3-amino-2-(4-fluorophenyl)sulfanylhexan-1-ol?
The InChIKey is OIMBPSNGOUUYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNOS/c1-2-3-11(14)12(8-15)16-10-6-4-9(13)5-7-10/h4-7,11-12,15H,2-3,8,14H2,1H3.
What are the key properties of 3-amino-2-(4-fluorophenyl)sulfanylhexan-1-ol?
3-amino-2-(4-fluorophenyl)sulfanylhexan-1-ol has a molecular weight of 243.35 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(4-fluorophenyl)sulfanylhexan-1-ol is sourced from PubChem (CID 114370100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).