N-[(1,1-dioxothian-4-yl)methyl]-6-methylpyridin-2-amine

C12H18N2O2S — CID 86797304

IUPACN-[(1,1-dioxothian-4-yl)methyl]-6-methylpyridin-2-amine
SMILESCc1cccc(NCC2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C12H18N2O2S/c1-10-3-2-4-12(14-10)13-9-11-5-7-17(15,16)8-6-11/h2-4,11H,5-9H2,1H3,(H,13,14)
InChIKeyIVDKMTCSUSGXNQ-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.63
Rot. Bonds3

About N-[(1,1-dioxothian-4-yl)methyl]-6-methylpyridin-2-amine

N-[(1,1-dioxothian-4-yl)methyl]-6-methylpyridin-2-amine (PubChem CID 86797304) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is N-[(1,1-dioxothian-4-yl)methyl]-6-methylpyridin-2-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothian-4-yl)methyl]-6-methylpyridin-2-amine
PubChem CID86797304
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC NameN-[(1,1-dioxothian-4-yl)methyl]-6-methylpyridin-2-amine
SMILESCc1cccc(NCC2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C12H18N2O2S/c1-10-3-2-4-12(14-10)13-9-11-5-7-17(15,16)8-6-11/h2-4,11H,5-9H2,1H3,(H,13,14)
InChIKeyIVDKMTCSUSGXNQ-UHFFFAOYSA-N
XLogP1.63
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothian-4-yl)methyl]-6-methylpyridin-2-amine?
The IUPAC name of N-[(1,1-dioxothian-4-yl)methyl]-6-methylpyridin-2-amine (CID 86797304) is N-[(1,1-dioxothian-4-yl)methyl]-6-methylpyridin-2-amine.
What is the SMILES notation for N-[(1,1-dioxothian-4-yl)methyl]-6-methylpyridin-2-amine?
The canonical SMILES for N-[(1,1-dioxothian-4-yl)methyl]-6-methylpyridin-2-amine is Cc1cccc(NCC2CCS(=O)(=O)CC2)n1.
What is the InChIKey of N-[(1,1-dioxothian-4-yl)methyl]-6-methylpyridin-2-amine?
The InChIKey is IVDKMTCSUSGXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-10-3-2-4-12(14-10)13-9-11-5-7-17(15,16)8-6-11/h2-4,11H,5-9H2,1H3,(H,13,14).
What are the key properties of N-[(1,1-dioxothian-4-yl)methyl]-6-methylpyridin-2-amine?
N-[(1,1-dioxothian-4-yl)methyl]-6-methylpyridin-2-amine has a molecular weight of 254.35 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothian-4-yl)methyl]-6-methylpyridin-2-amine is sourced from PubChem (CID 86797304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).