(4,5-dimethoxy-2-methylphenyl)-(1,1-dioxothian-2-yl)methanamine

C15H23NO4S — CID 104518749

IUPAC(4,5-dimethoxy-2-methylphenyl)-(1,1-dioxothian-2-yl)methanamine
SMILESCOc1cc(C)c(C(N)C2CCCCS2(=O)=O)cc1OC
InChIInChI=1S/C15H23NO4S/c1-10-8-12(19-2)13(20-3)9-11(10)15(16)14-6-4-5-7-21(14,17)18/h8-9,14-15H,4-7,16H2,1-3H3
InChIKeyHJSJVXIGYOPYMI-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.98
Rot. Bonds4

About (4,5-dimethoxy-2-methylphenyl)-(1,1-dioxothian-2-yl)methanamine

(4,5-dimethoxy-2-methylphenyl)-(1,1-dioxothian-2-yl)methanamine (PubChem CID 104518749) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is (4,5-dimethoxy-2-methylphenyl)-(1,1-dioxothian-2-yl)methanamine.

Molecular Properties

Compound Name(4,5-dimethoxy-2-methylphenyl)-(1,1-dioxothian-2-yl)methanamine
PubChem CID104518749
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name(4,5-dimethoxy-2-methylphenyl)-(1,1-dioxothian-2-yl)methanamine
SMILESCOc1cc(C)c(C(N)C2CCCCS2(=O)=O)cc1OC
InChIInChI=1S/C15H23NO4S/c1-10-8-12(19-2)13(20-3)9-11(10)15(16)14-6-4-5-7-21(14,17)18/h8-9,14-15H,4-7,16H2,1-3H3
InChIKeyHJSJVXIGYOPYMI-UHFFFAOYSA-N
XLogP1.98
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2,4-dimethoxyphenyl)-(1,1-dioxothian-2-yl)methanamine
CID 104518335
(5-bromo-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methanamine
CID 104518399
2-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]thiane 1,1-dioxide
CID 104521585
2-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]thiane 1,1-dioxide
CID 104521373
azetidin-3-yl-(4,5-dimethoxy-2-methylphenyl)methanamine
CID 116935348
[(1,1-dioxothian-2-yl)-(2-methoxy-5-methylphenyl)methyl]hydrazine
CID 105303562
[(1,1-dioxothian-2-yl)-(4-methoxy-2-methylphenyl)methyl]hydrazine
CID 105291598
(1,1-dioxothian-2-yl)-(5-methylthiophen-3-yl)methanamine
CID 104991307
(2,5-dichlorothiophen-3-yl)-(1,1-dioxothian-2-yl)methanamine
CID 104518425
[(2,5-dimethoxyphenyl)-(1,1-dioxothian-2-yl)methyl]hydrazine
CID 105305124
2-[chloro-(2-chloro-4,5-dimethylphenyl)methyl]thiane 1,1-dioxide
CID 104521707
2-[chloro-(2,5-dimethoxyphenyl)methyl]thiane 1,1-dioxide
CID 104521297

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethoxy-2-methylphenyl)-(1,1-dioxothian-2-yl)methanamine?
The IUPAC name of (4,5-dimethoxy-2-methylphenyl)-(1,1-dioxothian-2-yl)methanamine (CID 104518749) is (4,5-dimethoxy-2-methylphenyl)-(1,1-dioxothian-2-yl)methanamine.
What is the SMILES notation for (4,5-dimethoxy-2-methylphenyl)-(1,1-dioxothian-2-yl)methanamine?
The canonical SMILES for (4,5-dimethoxy-2-methylphenyl)-(1,1-dioxothian-2-yl)methanamine is COc1cc(C)c(C(N)C2CCCCS2(=O)=O)cc1OC.
What is the InChIKey of (4,5-dimethoxy-2-methylphenyl)-(1,1-dioxothian-2-yl)methanamine?
The InChIKey is HJSJVXIGYOPYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-10-8-12(19-2)13(20-3)9-11(10)15(16)14-6-4-5-7-21(14,17)18/h8-9,14-15H,4-7,16H2,1-3H3.
What are the key properties of (4,5-dimethoxy-2-methylphenyl)-(1,1-dioxothian-2-yl)methanamine?
(4,5-dimethoxy-2-methylphenyl)-(1,1-dioxothian-2-yl)methanamine has a molecular weight of 313.42 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethoxy-2-methylphenyl)-(1,1-dioxothian-2-yl)methanamine is sourced from PubChem (CID 104518749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).