4-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol

C13H18FNOS — CID 64912576

IUPAC4-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol
SMILESCC(O)CCNC1CCSc2c(F)cccc21
InChIInChI=1S/C13H18FNOS/c1-9(16)5-7-15-12-6-8-17-13-10(12)3-2-4-11(13)14/h2-4,9,12,15-16H,5-8H2,1H3
InChIKeySMVZECFHHAZCDH-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.72
Rot. Bonds4

About 4-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol

4-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol (PubChem CID 64912576) has the molecular formula C13H18FNOS and a molecular weight of 255.36 g/mol. Its IUPAC name is 4-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol.

Molecular Properties

Compound Name4-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol
PubChem CID64912576
Molecular FormulaC13H18FNOS
Molecular Weight255.36 g/mol
Exact Mass255.11
IUPAC Name4-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol
SMILESCC(O)CCNC1CCSc2c(F)cccc21
InChIInChI=1S/C13H18FNOS/c1-9(16)5-7-15-12-6-8-17-13-10(12)3-2-4-11(13)14/h2-4,9,12,15-16H,5-8H2,1H3
InChIKeySMVZECFHHAZCDH-UHFFFAOYSA-N
XLogP2.72
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol?
The IUPAC name of 4-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol (CID 64912576) is 4-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol.
What is the SMILES notation for 4-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol?
The canonical SMILES for 4-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol is CC(O)CCNC1CCSc2c(F)cccc21.
What is the InChIKey of 4-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol?
The InChIKey is SMVZECFHHAZCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNOS/c1-9(16)5-7-15-12-6-8-17-13-10(12)3-2-4-11(13)14/h2-4,9,12,15-16H,5-8H2,1H3.
What are the key properties of 4-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol?
4-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol has a molecular weight of 255.36 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol is sourced from PubChem (CID 64912576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).