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

C17H18FNOS — CID 61239072

IUPAC4-[2-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethyl]phenol
SMILESOc1ccc(CCNC2CCSc3c(F)cccc32)cc1
InChIInChI=1S/C17H18FNOS/c18-15-3-1-2-14-16(9-11-21-17(14)15)19-10-8-12-4-6-13(20)7-5-12/h1-7,16,19-20H,8-11H2
InChIKeyLMRJCISZHBGXFX-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.90
Rot. Bonds4

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

4-[2-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethyl]phenol (PubChem CID 61239072) has the molecular formula C17H18FNOS and a molecular weight of 303.40 g/mol. Its IUPAC name is 4-[2-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethyl]phenol
PubChem CID61239072
Molecular FormulaC17H18FNOS
Molecular Weight303.40 g/mol
Exact Mass303.11
IUPAC Name4-[2-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethyl]phenol
SMILESOc1ccc(CCNC2CCSc3c(F)cccc32)cc1
InChIInChI=1S/C17H18FNOS/c18-15-3-1-2-14-16(9-11-21-17(14)15)19-10-8-12-4-6-13(20)7-5-12/h1-7,16,19-20H,8-11H2
InChIKeyLMRJCISZHBGXFX-UHFFFAOYSA-N
XLogP3.90
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethyl]phenol?
The IUPAC name of 4-[2-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethyl]phenol (CID 61239072) is 4-[2-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethyl]phenol?
The canonical SMILES for 4-[2-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethyl]phenol is Oc1ccc(CCNC2CCSc3c(F)cccc32)cc1.
What is the InChIKey of 4-[2-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethyl]phenol?
The InChIKey is LMRJCISZHBGXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNOS/c18-15-3-1-2-14-16(9-11-21-17(14)15)19-10-8-12-4-6-13(20)7-5-12/h1-7,16,19-20H,8-11H2.
What are the key properties of 4-[2-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethyl]phenol?
4-[2-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethyl]phenol has a molecular weight of 303.40 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethyl]phenol is sourced from PubChem (CID 61239072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).