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

C13H18FNOS — CID 107715457

IUPAC3-fluoro-4-[1-(thian-3-ylamino)ethyl]phenol
SMILESCC(NC1CCCSC1)c1ccc(O)cc1F
InChIInChI=1S/C13H18FNOS/c1-9(15-10-3-2-6-17-8-10)12-5-4-11(16)7-13(12)14/h4-5,7,9-10,15-16H,2-3,6,8H2,1H3
InChIKeySCVBNBHUHWDZTE-UHFFFAOYSA-N
MW255.36 g/mol
LogP3.08
Rot. Bonds3

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

3-fluoro-4-[1-(thian-3-ylamino)ethyl]phenol (PubChem CID 107715457) has the molecular formula C13H18FNOS and a molecular weight of 255.36 g/mol. Its IUPAC name is 3-fluoro-4-[1-(thian-3-ylamino)ethyl]phenol.

Molecular Properties

Compound Name3-fluoro-4-[1-(thian-3-ylamino)ethyl]phenol
PubChem CID107715457
Molecular FormulaC13H18FNOS
Molecular Weight255.36 g/mol
Exact Mass255.11
IUPAC Name3-fluoro-4-[1-(thian-3-ylamino)ethyl]phenol
SMILESCC(NC1CCCSC1)c1ccc(O)cc1F
InChIInChI=1S/C13H18FNOS/c1-9(15-10-3-2-6-17-8-10)12-5-4-11(16)7-13(12)14/h4-5,7,9-10,15-16H,2-3,6,8H2,1H3
InChIKeySCVBNBHUHWDZTE-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

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Related Compounds

4-fluoro-2-[1-(thian-3-ylamino)ethyl]phenol
CID 104582898
5-methyl-2-[1-(thian-3-ylamino)ethyl]phenol
CID 113429398
3-fluoro-4-[1-[(3-methylcyclohexyl)amino]ethyl]phenol
CID 107714719
N-[1-(4-bromo-2-fluorophenyl)ethyl]thiolan-3-amine
CID 102613010
3-fluoro-4-[1-[(3-methylcyclobutyl)amino]ethyl]phenol
CID 107715430
4-[1-[[(1R)-1-cyclopentylethyl]amino]ethyl]-3-fluorophenol
CID 107715312
N-[1-(2-chlorophenyl)ethyl]thian-3-amine
CID 62873606
N-[1-(2,5-dimethylfuran-3-yl)ethyl]thian-3-amine
CID 62870946
N-[(1S)-1-(2-methoxyphenyl)ethyl]thian-3-amine
CID 81397363
N-[1-(2,4-difluorophenyl)ethyl]cyclooctanamine
CID 43080967
(1R,2S)-1-(3,4-difluorophenyl)-2-[[(3S)-thian-3-yl]amino]propan-1-ol
CID 129446312
N-[1-[2-(difluoromethoxy)phenyl]ethyl]thian-3-amine
CID 55129593

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[1-(thian-3-ylamino)ethyl]phenol?
The IUPAC name of 3-fluoro-4-[1-(thian-3-ylamino)ethyl]phenol (CID 107715457) is 3-fluoro-4-[1-(thian-3-ylamino)ethyl]phenol.
What is the SMILES notation for 3-fluoro-4-[1-(thian-3-ylamino)ethyl]phenol?
The canonical SMILES for 3-fluoro-4-[1-(thian-3-ylamino)ethyl]phenol is CC(NC1CCCSC1)c1ccc(O)cc1F.
What is the InChIKey of 3-fluoro-4-[1-(thian-3-ylamino)ethyl]phenol?
The InChIKey is SCVBNBHUHWDZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNOS/c1-9(15-10-3-2-6-17-8-10)12-5-4-11(16)7-13(12)14/h4-5,7,9-10,15-16H,2-3,6,8H2,1H3.
What are the key properties of 3-fluoro-4-[1-(thian-3-ylamino)ethyl]phenol?
3-fluoro-4-[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 3-fluoro-4-[1-(thian-3-ylamino)ethyl]phenol is sourced from PubChem (CID 107715457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).