[2-[1-(1,1-dioxothian-3-yl)ethyl]phenyl]methanamine

C14H21NO2S — CID 115049800

IUPAC[2-[1-(1,1-dioxothian-3-yl)ethyl]phenyl]methanamine
SMILESCC(c1ccccc1CN)C1CCCS(=O)(=O)C1
InChIInChI=1S/C14H21NO2S/c1-11(13-6-4-8-18(16,17)10-13)14-7-3-2-5-12(14)9-15/h2-3,5,7,11,13H,4,6,8-10,15H2,1H3
InChIKeyLQDVLKZEFFMCPF-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.07
Rot. Bonds3

About [2-[1-(1,1-dioxothian-3-yl)ethyl]phenyl]methanamine

[2-[1-(1,1-dioxothian-3-yl)ethyl]phenyl]methanamine (PubChem CID 115049800) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is [2-[1-(1,1-dioxothian-3-yl)ethyl]phenyl]methanamine.

Molecular Properties

Compound Name[2-[1-(1,1-dioxothian-3-yl)ethyl]phenyl]methanamine
PubChem CID115049800
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name[2-[1-(1,1-dioxothian-3-yl)ethyl]phenyl]methanamine
SMILESCC(c1ccccc1CN)C1CCCS(=O)(=O)C1
InChIInChI=1S/C14H21NO2S/c1-11(13-6-4-8-18(16,17)10-13)14-7-3-2-5-12(14)9-15/h2-3,5,7,11,13H,4,6,8-10,15H2,1H3
InChIKeyLQDVLKZEFFMCPF-UHFFFAOYSA-N
XLogP2.07
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(aminomethyl)phenyl]-(1,1-dioxothian-3-yl)methanol
CID 115050236
2-[1-(1,1-dioxothian-3-yl)ethyl]benzaldehyde
CID 115049571
[2-[cyclopentyl(fluoro)methyl]phenyl]methanamine
CID 115025382
(2-propan-2-ylphenyl)methanamine
CID 15040708
1-(1,1-dioxothian-3-yl)ethanamine
CID 66436765
1-butyl-2-(1-cyclohexylethyl)benzene
CID 139768984
2-[2-[1-(oxan-4-yl)ethyl]phenyl]ethanamine
CID 115039806
[2-(aminomethyl)phenyl]-(1-methylpiperidin-3-yl)methanol
CID 115040399
[2-[fluoro(thian-3-yl)methyl]phenyl]methanamine
CID 115043292
N-[(1,1-dioxothiolan-3-yl)-(2-ethylphenyl)methyl]propan-1-amine
CID 62390710
2-[[(1,1-dioxothian-3-yl)amino]methyl]phenol
CID 63924287
2-(1-cyclohexylethyl)benzoic acid
CID 115038988

Frequently Asked Questions

What is the IUPAC name of [2-[1-(1,1-dioxothian-3-yl)ethyl]phenyl]methanamine?
The IUPAC name of [2-[1-(1,1-dioxothian-3-yl)ethyl]phenyl]methanamine (CID 115049800) is [2-[1-(1,1-dioxothian-3-yl)ethyl]phenyl]methanamine.
What is the SMILES notation for [2-[1-(1,1-dioxothian-3-yl)ethyl]phenyl]methanamine?
The canonical SMILES for [2-[1-(1,1-dioxothian-3-yl)ethyl]phenyl]methanamine is CC(c1ccccc1CN)C1CCCS(=O)(=O)C1.
What is the InChIKey of [2-[1-(1,1-dioxothian-3-yl)ethyl]phenyl]methanamine?
The InChIKey is LQDVLKZEFFMCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-11(13-6-4-8-18(16,17)10-13)14-7-3-2-5-12(14)9-15/h2-3,5,7,11,13H,4,6,8-10,15H2,1H3.
What are the key properties of [2-[1-(1,1-dioxothian-3-yl)ethyl]phenyl]methanamine?
[2-[1-(1,1-dioxothian-3-yl)ethyl]phenyl]methanamine has a molecular weight of 267.39 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1,1-dioxothian-3-yl)ethyl]phenyl]methanamine is sourced from PubChem (CID 115049800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).