[2-[fluoro(thian-3-yl)methyl]phenyl]methanamine

C13H18FNS — CID 115043292

IUPAC[2-[fluoro(thian-3-yl)methyl]phenyl]methanamine
SMILESNCc1ccccc1C(F)C1CCCSC1
InChIInChI=1S/C13H18FNS/c14-13(11-5-3-7-16-9-11)12-6-2-1-4-10(12)8-15/h1-2,4,6,11,13H,3,5,7-9,15H2
InChIKeyODUWVCOGTIHXKB-UHFFFAOYSA-N
MW239.36 g/mol
LogP3.30
Rot. Bonds3

About [2-[fluoro(thian-3-yl)methyl]phenyl]methanamine

[2-[fluoro(thian-3-yl)methyl]phenyl]methanamine (PubChem CID 115043292) has the molecular formula C13H18FNS and a molecular weight of 239.36 g/mol. Its IUPAC name is [2-[fluoro(thian-3-yl)methyl]phenyl]methanamine.

Molecular Properties

Compound Name[2-[fluoro(thian-3-yl)methyl]phenyl]methanamine
PubChem CID115043292
Molecular FormulaC13H18FNS
Molecular Weight239.36 g/mol
Exact Mass239.11
IUPAC Name[2-[fluoro(thian-3-yl)methyl]phenyl]methanamine
SMILESNCc1ccccc1C(F)C1CCCSC1
InChIInChI=1S/C13H18FNS/c14-13(11-5-3-7-16-9-11)12-6-2-1-4-10(12)8-15/h1-2,4,6,11,13H,3,5,7-9,15H2
InChIKeyODUWVCOGTIHXKB-UHFFFAOYSA-N
XLogP3.30
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2-[cyclopentyl(fluoro)methyl]phenyl]methanamine
CID 115025382
[2-(difluoromethyl)phenyl]methanamine
CID 71306246
2-[2-[fluoro(oxan-3-yl)methyl]phenyl]ethanamine
CID 115042163
2-(2-methylphenyl)-2-(thiolan-3-yl)ethanamine
CID 83822698
[4-(aminomethyl)phenyl]-(thian-3-yl)methanol
CID 115042232
[2-[1-(1,1-dioxothian-3-yl)ethyl]phenyl]methanamine
CID 115049800
[2-(aminomethyl)phenyl]-piperidin-3-ylmethanol
CID 115032227
[2-(aminomethyl)phenyl]-(1,1-dioxothian-3-yl)methanol
CID 115050236
[2-(aminomethyl)phenyl]-(1-methylpiperidin-3-yl)methanol
CID 115040399
2-[(thian-3-ylamino)methyl]phenol
CID 115676061
(2-propan-2-ylphenyl)methanamine
CID 15040708
N-[1-[2-(difluoromethoxy)phenyl]ethyl]thian-3-amine
CID 55129593

Frequently Asked Questions

What is the IUPAC name of [2-[fluoro(thian-3-yl)methyl]phenyl]methanamine?
The IUPAC name of [2-[fluoro(thian-3-yl)methyl]phenyl]methanamine (CID 115043292) is [2-[fluoro(thian-3-yl)methyl]phenyl]methanamine.
What is the SMILES notation for [2-[fluoro(thian-3-yl)methyl]phenyl]methanamine?
The canonical SMILES for [2-[fluoro(thian-3-yl)methyl]phenyl]methanamine is NCc1ccccc1C(F)C1CCCSC1.
What is the InChIKey of [2-[fluoro(thian-3-yl)methyl]phenyl]methanamine?
The InChIKey is ODUWVCOGTIHXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNS/c14-13(11-5-3-7-16-9-11)12-6-2-1-4-10(12)8-15/h1-2,4,6,11,13H,3,5,7-9,15H2.
What are the key properties of [2-[fluoro(thian-3-yl)methyl]phenyl]methanamine?
[2-[fluoro(thian-3-yl)methyl]phenyl]methanamine has a molecular weight of 239.36 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[fluoro(thian-3-yl)methyl]phenyl]methanamine is sourced from PubChem (CID 115043292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).