[4-(2-methylphenyl)-1,1-dioxothiolan-3-yl]methanamine

C12H17NO2S — CID 84799841

IUPAC[4-(2-methylphenyl)-1,1-dioxothiolan-3-yl]methanamine
SMILESCc1ccccc1C1CS(=O)(=O)CC1CN
InChIInChI=1S/C12H17NO2S/c1-9-4-2-3-5-11(9)12-8-16(14,15)7-10(12)6-13/h2-5,10,12H,6-8,13H2,1H3
InChIKeyPFKIJOPERUPTIR-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.08
Rot. Bonds2

About [4-(2-methylphenyl)-1,1-dioxothiolan-3-yl]methanamine

[4-(2-methylphenyl)-1,1-dioxothiolan-3-yl]methanamine (PubChem CID 84799841) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is [4-(2-methylphenyl)-1,1-dioxothiolan-3-yl]methanamine.

Molecular Properties

Compound Name[4-(2-methylphenyl)-1,1-dioxothiolan-3-yl]methanamine
PubChem CID84799841
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name[4-(2-methylphenyl)-1,1-dioxothiolan-3-yl]methanamine
SMILESCc1ccccc1C1CS(=O)(=O)CC1CN
InChIInChI=1S/C12H17NO2S/c1-9-4-2-3-5-11(9)12-8-16(14,15)7-10(12)6-13/h2-5,10,12H,6-8,13H2,1H3
InChIKeyPFKIJOPERUPTIR-UHFFFAOYSA-N
XLogP1.08
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(aminomethyl)-1,1-dioxothiolan-3-yl]phenol
CID 84801049
3-(2-methylphenyl)-1,1-dioxothian-4-amine
CID 84799838
[4-(2-methylphenyl)oxan-3-yl]methanamine
CID 84778691
[4-(4-chlorophenyl)-1,1-dioxothiolan-3-yl]methanamine
CID 84806283
[4-(2-methylphenyl)thian-3-yl]methanamine
CID 84788259
N-[2-(aminomethyl)cyclohexyl]-2-(2-methylphenyl)cyclopropane-1-carboxamide
CID 119611682
1-[(1R,2R)-2-tert-butylcyclopropyl]-2-methylbenzene
CID 59774098
(3R)-3-(2-methylphenyl)-1,1-dioxo-2,3-dihydro-1,2,5-thiadiazol-4-amine
CID 886630
N-methyl-1-[(1R,2S)-2-(2-methylphenyl)cyclopropyl]methanamine
CID 94558305
[2-(1,1-dioxothiolan-3-yl)-4-methyl-1,3-dihydroisoindol-1-yl]methanamine
CID 82545681
2-(2-methylphenyl)-4-propan-2-ylcyclohexan-1-amine
CID 81013335
[4-(2-bromophenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 82625445

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylphenyl)-1,1-dioxothiolan-3-yl]methanamine?
The IUPAC name of [4-(2-methylphenyl)-1,1-dioxothiolan-3-yl]methanamine (CID 84799841) is [4-(2-methylphenyl)-1,1-dioxothiolan-3-yl]methanamine.
What is the SMILES notation for [4-(2-methylphenyl)-1,1-dioxothiolan-3-yl]methanamine?
The canonical SMILES for [4-(2-methylphenyl)-1,1-dioxothiolan-3-yl]methanamine is Cc1ccccc1C1CS(=O)(=O)CC1CN.
What is the InChIKey of [4-(2-methylphenyl)-1,1-dioxothiolan-3-yl]methanamine?
The InChIKey is PFKIJOPERUPTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-9-4-2-3-5-11(9)12-8-16(14,15)7-10(12)6-13/h2-5,10,12H,6-8,13H2,1H3.
What are the key properties of [4-(2-methylphenyl)-1,1-dioxothiolan-3-yl]methanamine?
[4-(2-methylphenyl)-1,1-dioxothiolan-3-yl]methanamine has a molecular weight of 239.34 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylphenyl)-1,1-dioxothiolan-3-yl]methanamine is sourced from PubChem (CID 84799841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).