1-(2-chlorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine

C13H18ClNO2S — CID 115801368

IUPAC1-(2-chlorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
SMILESCNC(c1ccccc1Cl)C1CCCCS1(=O)=O
InChIInChI=1S/C13H18ClNO2S/c1-15-13(10-6-2-3-7-11(10)14)12-8-4-5-9-18(12,16)17/h2-3,6-7,12-13,15H,4-5,8-9H2,1H3
InChIKeyPMDLGHXUGMSAAT-UHFFFAOYSA-N
MW287.81 g/mol
LogP2.57
Rot. Bonds3

About 1-(2-chlorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine

1-(2-chlorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine (PubChem CID 115801368) has the molecular formula C13H18ClNO2S and a molecular weight of 287.81 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(2-chlorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
PubChem CID115801368
Molecular FormulaC13H18ClNO2S
Molecular Weight287.81 g/mol
Exact Mass287.07
IUPAC Name1-(2-chlorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
SMILESCNC(c1ccccc1Cl)C1CCCCS1(=O)=O
InChIInChI=1S/C13H18ClNO2S/c1-15-13(10-6-2-3-7-11(10)14)12-8-4-5-9-18(12,16)17/h2-3,6-7,12-13,15H,4-5,8-9H2,1H3
InChIKeyPMDLGHXUGMSAAT-UHFFFAOYSA-N
XLogP2.57
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.81
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dimethylphenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
CID 115850460
1-(1,1-dioxothian-2-yl)-1-(2-ethoxyphenyl)-N-methylmethanamine
CID 115853689
1-(5-chloro-2-methoxyphenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
CID 104545857
1-(2,5-dichloro-4-methoxyphenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
CID 104519095
1-(4-bromo-5-chloro-2-fluorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
CID 105398705
1-(2,3-difluoro-4-methylphenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
CID 107515345
1-(1,1-dioxothian-2-yl)-N-methyl-1-thiophen-3-ylmethanamine
CID 104988457
1-(7-bromo-1-benzothiophen-3-yl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
CID 104519044
1-(1,1-dioxothian-2-yl)-N-methyl-1-(2,4,6-trimethylphenyl)methanamine
CID 104518499
1-(1,1-dioxothian-2-yl)-N-methyl-1-[4-(trifluoromethyl)phenyl]methanamine
CID 115852209
N-[(1,1-dioxothian-2-yl)-(2-methoxyphenyl)methyl]ethanamine
CID 115792931
1-(1,1-dioxothian-2-yl)-1-(2-ethylpyrazol-3-yl)-N-methylmethanamine
CID 115858133

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine?
The IUPAC name of 1-(2-chlorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine (CID 115801368) is 1-(2-chlorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(2-chlorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine?
The canonical SMILES for 1-(2-chlorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine is CNC(c1ccccc1Cl)C1CCCCS1(=O)=O.
What is the InChIKey of 1-(2-chlorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine?
The InChIKey is PMDLGHXUGMSAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2S/c1-15-13(10-6-2-3-7-11(10)14)12-8-4-5-9-18(12,16)17/h2-3,6-7,12-13,15H,4-5,8-9H2,1H3.
What are the key properties of 1-(2-chlorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine?
1-(2-chlorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine has a molecular weight of 287.81 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine is sourced from PubChem (CID 115801368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).