N-[(3-fluoro-5-methoxyphenyl)methyl]thiolan-3-amine

C12H16FNOS — CID 115897442

IUPACN-[(3-fluoro-5-methoxyphenyl)methyl]thiolan-3-amine
SMILESCOc1cc(F)cc(CNC2CCSC2)c1
InChIInChI=1S/C12H16FNOS/c1-15-12-5-9(4-10(13)6-12)7-14-11-2-3-16-8-11/h4-6,11,14H,2-3,7-8H2,1H3
InChIKeyBGRQABQIWMVKLN-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.43
Rot. Bonds4

About N-[(3-fluoro-5-methoxyphenyl)methyl]thiolan-3-amine

N-[(3-fluoro-5-methoxyphenyl)methyl]thiolan-3-amine (PubChem CID 115897442) has the molecular formula C12H16FNOS and a molecular weight of 241.33 g/mol. Its IUPAC name is N-[(3-fluoro-5-methoxyphenyl)methyl]thiolan-3-amine.

Molecular Properties

Compound NameN-[(3-fluoro-5-methoxyphenyl)methyl]thiolan-3-amine
PubChem CID115897442
Molecular FormulaC12H16FNOS
Molecular Weight241.33 g/mol
Exact Mass241.09
IUPAC NameN-[(3-fluoro-5-methoxyphenyl)methyl]thiolan-3-amine
SMILESCOc1cc(F)cc(CNC2CCSC2)c1
InChIInChI=1S/C12H16FNOS/c1-15-12-5-9(4-10(13)6-12)7-14-11-2-3-16-8-11/h4-6,11,14H,2-3,7-8H2,1H3
InChIKeyBGRQABQIWMVKLN-UHFFFAOYSA-N
XLogP2.43
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-dimethoxy-4-[(thiolan-3-ylamino)methyl]phenol
CID 113260995
(3S)-N-[(3,4-dimethoxyphenyl)methyl]thiolan-3-amine
CID 28646937
N-[[3-fluoro-5-(4-methoxyphenoxy)phenyl]methyl]cyclopropanamine
CID 106533367
N-[(2,4,5-trimethoxyphenyl)methyl]thiolan-3-amine
CID 103603314
N-[(2,4,6-trimethoxyphenyl)methyl]thian-4-amine
CID 115584471
N-[(4-propan-2-yloxyphenyl)methyl]thiolan-3-amine
CID 103701618
methyl 4-[(thiolan-3-ylamino)methyl]benzoate
CID 103923433
4-N-[(3,5-dimethoxyphenyl)methyl]cyclohexane-1,4-diamine
CID 62314391
N-[(4-propoxyphenyl)methyl]thiolan-3-amine
CID 103701552
N-[(6-fluoro-3-pyridinyl)methyl]thiolan-3-amine
CID 131110697
[4-[(thiolan-3-ylamino)methyl]phenyl]methanol
CID 103062820
N-[[3-fluoro-5-(3-methoxyphenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 106533983

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-5-methoxyphenyl)methyl]thiolan-3-amine?
The IUPAC name of N-[(3-fluoro-5-methoxyphenyl)methyl]thiolan-3-amine (CID 115897442) is N-[(3-fluoro-5-methoxyphenyl)methyl]thiolan-3-amine.
What is the SMILES notation for N-[(3-fluoro-5-methoxyphenyl)methyl]thiolan-3-amine?
The canonical SMILES for N-[(3-fluoro-5-methoxyphenyl)methyl]thiolan-3-amine is COc1cc(F)cc(CNC2CCSC2)c1.
What is the InChIKey of N-[(3-fluoro-5-methoxyphenyl)methyl]thiolan-3-amine?
The InChIKey is BGRQABQIWMVKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNOS/c1-15-12-5-9(4-10(13)6-12)7-14-11-2-3-16-8-11/h4-6,11,14H,2-3,7-8H2,1H3.
What are the key properties of N-[(3-fluoro-5-methoxyphenyl)methyl]thiolan-3-amine?
N-[(3-fluoro-5-methoxyphenyl)methyl]thiolan-3-amine has a molecular weight of 241.33 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-5-methoxyphenyl)methyl]thiolan-3-amine is sourced from PubChem (CID 115897442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).