4-fluoro-2-[1-(thian-3-ylamino)ethyl]phenol

C13H18FNOS — CID 104582898

IUPAC4-fluoro-2-[1-(thian-3-ylamino)ethyl]phenol
SMILESCC(NC1CCCSC1)c1cc(F)ccc1O
InChIInChI=1S/C13H18FNOS/c1-9(15-11-3-2-6-17-8-11)12-7-10(14)4-5-13(12)16/h4-5,7,9,11,15-16H,2-3,6,8H2,1H3
InChIKeyQEGGUCMKOAPCES-UHFFFAOYSA-N
MW255.36 g/mol
LogP3.08
Rot. Bonds3

About 4-fluoro-2-[1-(thian-3-ylamino)ethyl]phenol

4-fluoro-2-[1-(thian-3-ylamino)ethyl]phenol (PubChem CID 104582898) has the molecular formula C13H18FNOS and a molecular weight of 255.36 g/mol. Its IUPAC name is 4-fluoro-2-[1-(thian-3-ylamino)ethyl]phenol.

Molecular Properties

Compound Name4-fluoro-2-[1-(thian-3-ylamino)ethyl]phenol
PubChem CID104582898
Molecular FormulaC13H18FNOS
Molecular Weight255.36 g/mol
Exact Mass255.11
IUPAC Name4-fluoro-2-[1-(thian-3-ylamino)ethyl]phenol
SMILESCC(NC1CCCSC1)c1cc(F)ccc1O
InChIInChI=1S/C13H18FNOS/c1-9(15-11-3-2-6-17-8-11)12-7-10(14)4-5-13(12)16/h4-5,7,9,11,15-16H,2-3,6,8H2,1H3
InChIKeyQEGGUCMKOAPCES-UHFFFAOYSA-N
XLogP3.08
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(1S)-1-(cyclopropylamino)ethyl]-4-fluorophenol
CID 97050878
2-[(1R)-1-(cyclopropylamino)ethyl]-4-fluorophenol
CID 97050879
3-fluoro-4-[1-(thian-3-ylamino)ethyl]phenol
CID 107715457
5-methyl-2-[1-(thian-3-ylamino)ethyl]phenol
CID 113429398
N-[1-(2-chlorophenyl)ethyl]thian-3-amine
CID 62873606
N-[(1S)-1-(2-methoxyphenyl)ethyl]thian-3-amine
CID 81397363
N-[1-[2-(difluoromethoxy)phenyl]ethyl]thian-3-amine
CID 55129593
N-[1-(2,5-dimethylfuran-3-yl)ethyl]thian-3-amine
CID 62870946
N-[1-(4-iodophenyl)ethyl]thian-3-amine
CID 115726645
N-[1-[4-(trifluoromethyl)phenyl]ethyl]thian-3-amine
CID 62872906
4-bromo-2-[1-(cyclopentylamino)ethyl]phenol
CID 104581360
N-[1-(2,4-difluorophenyl)ethyl]cyclooctanamine
CID 43080967

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[1-(thian-3-ylamino)ethyl]phenol?
The IUPAC name of 4-fluoro-2-[1-(thian-3-ylamino)ethyl]phenol (CID 104582898) is 4-fluoro-2-[1-(thian-3-ylamino)ethyl]phenol.
What is the SMILES notation for 4-fluoro-2-[1-(thian-3-ylamino)ethyl]phenol?
The canonical SMILES for 4-fluoro-2-[1-(thian-3-ylamino)ethyl]phenol is CC(NC1CCCSC1)c1cc(F)ccc1O.
What is the InChIKey of 4-fluoro-2-[1-(thian-3-ylamino)ethyl]phenol?
The InChIKey is QEGGUCMKOAPCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNOS/c1-9(15-11-3-2-6-17-8-11)12-7-10(14)4-5-13(12)16/h4-5,7,9,11,15-16H,2-3,6,8H2,1H3.
What are the key properties of 4-fluoro-2-[1-(thian-3-ylamino)ethyl]phenol?
4-fluoro-2-[1-(thian-3-ylamino)ethyl]phenol has a molecular weight of 255.36 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[1-(thian-3-ylamino)ethyl]phenol is sourced from PubChem (CID 104582898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).