(2,4-dimethoxyphenyl)-(1,1-dioxothian-2-yl)methanamine

C14H21NO4S — CID 104518335

IUPAC(2,4-dimethoxyphenyl)-(1,1-dioxothian-2-yl)methanamine
SMILESCOc1ccc(C(N)C2CCCCS2(=O)=O)c(OC)c1
InChIInChI=1S/C14H21NO4S/c1-18-10-6-7-11(12(9-10)19-2)14(15)13-5-3-4-8-20(13,16)17/h6-7,9,13-14H,3-5,8,15H2,1-2H3
InChIKeyZJXXDUCVCQIOOB-UHFFFAOYSA-N
MW299.39 g/mol
LogP1.67
Rot. Bonds4

About (2,4-dimethoxyphenyl)-(1,1-dioxothian-2-yl)methanamine

(2,4-dimethoxyphenyl)-(1,1-dioxothian-2-yl)methanamine (PubChem CID 104518335) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is (2,4-dimethoxyphenyl)-(1,1-dioxothian-2-yl)methanamine.

Molecular Properties

Compound Name(2,4-dimethoxyphenyl)-(1,1-dioxothian-2-yl)methanamine
PubChem CID104518335
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name(2,4-dimethoxyphenyl)-(1,1-dioxothian-2-yl)methanamine
SMILESCOc1ccc(C(N)C2CCCCS2(=O)=O)c(OC)c1
InChIInChI=1S/C14H21NO4S/c1-18-10-6-7-11(12(9-10)19-2)14(15)13-5-3-4-8-20(13,16)17/h6-7,9,13-14H,3-5,8,15H2,1-2H3
InChIKeyZJXXDUCVCQIOOB-UHFFFAOYSA-N
XLogP1.67
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4,5-dimethoxy-2-methylphenyl)-(1,1-dioxothian-2-yl)methanamine
CID 104518749
(5-bromo-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methanamine
CID 104518399
2-[chloro-(2,5-dimethoxyphenyl)methyl]thiane 1,1-dioxide
CID 104521297
[(2,5-dimethoxyphenyl)-(1,1-dioxothian-2-yl)methyl]hydrazine
CID 105305124
[(1,1-dioxothian-2-yl)-(4-methoxy-2-methylphenyl)methyl]hydrazine
CID 105291598
(1,1-dioxothian-2-yl)-(2-propoxyphenyl)methanamine
CID 105035828
N-[(1,1-dioxothian-2-yl)-(4-methoxy-2-methylphenyl)methyl]ethanamine
CID 104518589
amino-(2,4-dimethoxyphenyl)methanol
CID 116939607
(2,4-dimethoxyphenyl)-(oxan-4-yl)methanamine
CID 62905650
(2,4-dimethoxyphenyl)-(3,5-dimethylcyclohexyl)methanamine
CID 104988937
(R)-(2,4-dimethoxyphenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171246686
(R)-(2,4-dimethoxyphenyl)-piperidin-4-ylmethanamine;hydrochloride
CID 171314189

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethoxyphenyl)-(1,1-dioxothian-2-yl)methanamine?
The IUPAC name of (2,4-dimethoxyphenyl)-(1,1-dioxothian-2-yl)methanamine (CID 104518335) is (2,4-dimethoxyphenyl)-(1,1-dioxothian-2-yl)methanamine.
What is the SMILES notation for (2,4-dimethoxyphenyl)-(1,1-dioxothian-2-yl)methanamine?
The canonical SMILES for (2,4-dimethoxyphenyl)-(1,1-dioxothian-2-yl)methanamine is COc1ccc(C(N)C2CCCCS2(=O)=O)c(OC)c1.
What is the InChIKey of (2,4-dimethoxyphenyl)-(1,1-dioxothian-2-yl)methanamine?
The InChIKey is ZJXXDUCVCQIOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-18-10-6-7-11(12(9-10)19-2)14(15)13-5-3-4-8-20(13,16)17/h6-7,9,13-14H,3-5,8,15H2,1-2H3.
What are the key properties of (2,4-dimethoxyphenyl)-(1,1-dioxothian-2-yl)methanamine?
(2,4-dimethoxyphenyl)-(1,1-dioxothian-2-yl)methanamine has a molecular weight of 299.39 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethoxyphenyl)-(1,1-dioxothian-2-yl)methanamine is sourced from PubChem (CID 104518335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).