N-[(1,1-dioxothian-2-yl)-(4-methoxy-2-methylphenyl)methyl]ethanamine

C16H25NO3S — CID 104518589

IUPACN-[(1,1-dioxothian-2-yl)-(4-methoxy-2-methylphenyl)methyl]ethanamine
SMILESCCNC(c1ccc(OC)cc1C)C1CCCCS1(=O)=O
InChIInChI=1S/C16H25NO3S/c1-4-17-16(15-7-5-6-10-21(15,18)19)14-9-8-13(20-3)11-12(14)2/h8-9,11,15-17H,4-7,10H2,1-3H3
InChIKeyCGMSICPOGYPMJZ-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.62
Rot. Bonds5

About N-[(1,1-dioxothian-2-yl)-(4-methoxy-2-methylphenyl)methyl]ethanamine

N-[(1,1-dioxothian-2-yl)-(4-methoxy-2-methylphenyl)methyl]ethanamine (PubChem CID 104518589) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is N-[(1,1-dioxothian-2-yl)-(4-methoxy-2-methylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(1,1-dioxothian-2-yl)-(4-methoxy-2-methylphenyl)methyl]ethanamine
PubChem CID104518589
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC NameN-[(1,1-dioxothian-2-yl)-(4-methoxy-2-methylphenyl)methyl]ethanamine
SMILESCCNC(c1ccc(OC)cc1C)C1CCCCS1(=O)=O
InChIInChI=1S/C16H25NO3S/c1-4-17-16(15-7-5-6-10-21(15,18)19)14-9-8-13(20-3)11-12(14)2/h8-9,11,15-17H,4-7,10H2,1-3H3
InChIKeyCGMSICPOGYPMJZ-UHFFFAOYSA-N
XLogP2.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1,1-dioxothian-2-yl)-(4-methoxy-2-methylphenyl)methyl]ethanamine with MolForge

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Related Compounds

[(1,1-dioxothian-2-yl)-(4-methoxy-2-methylphenyl)methyl]hydrazine
CID 105291598
N-[(1,1-dioxothian-2-yl)-(2-methoxyphenyl)methyl]ethanamine
CID 115792931
N-[(5-chloro-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine
CID 104545953
N-[(5-bromo-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine
CID 104518557
N-[(2,5-dibromo-4-methylphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine
CID 104519062
N-[(2,5-dimethylthiophen-3-yl)-(1,1-dioxothian-2-yl)methyl]ethanamine
CID 104518620
N-[(4-methoxy-2-methylphenyl)-(3-methylcyclohexyl)methyl]ethanamine
CID 65313720
N-[(2,2-dimethylcyclopentyl)-(4-methoxy-2-methylphenyl)methyl]ethanamine
CID 107177371
[(2,5-dimethoxyphenyl)-(1,1-dioxothian-2-yl)methyl]hydrazine
CID 105305124
N-[(4-methoxy-2-methylphenyl)-(oxolan-3-yl)methyl]ethanamine
CID 61276557
N-[(4-methoxy-2-methylphenyl)-(5-methyloxolan-2-yl)methyl]ethanamine
CID 81330427
(2,4-dimethoxyphenyl)-(1,1-dioxothian-2-yl)methanamine
CID 104518335

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothian-2-yl)-(4-methoxy-2-methylphenyl)methyl]ethanamine?
The IUPAC name of N-[(1,1-dioxothian-2-yl)-(4-methoxy-2-methylphenyl)methyl]ethanamine (CID 104518589) is N-[(1,1-dioxothian-2-yl)-(4-methoxy-2-methylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(1,1-dioxothian-2-yl)-(4-methoxy-2-methylphenyl)methyl]ethanamine?
The canonical SMILES for N-[(1,1-dioxothian-2-yl)-(4-methoxy-2-methylphenyl)methyl]ethanamine is CCNC(c1ccc(OC)cc1C)C1CCCCS1(=O)=O.
What is the InChIKey of N-[(1,1-dioxothian-2-yl)-(4-methoxy-2-methylphenyl)methyl]ethanamine?
The InChIKey is CGMSICPOGYPMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-4-17-16(15-7-5-6-10-21(15,18)19)14-9-8-13(20-3)11-12(14)2/h8-9,11,15-17H,4-7,10H2,1-3H3.
What are the key properties of N-[(1,1-dioxothian-2-yl)-(4-methoxy-2-methylphenyl)methyl]ethanamine?
N-[(1,1-dioxothian-2-yl)-(4-methoxy-2-methylphenyl)methyl]ethanamine has a molecular weight of 311.45 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothian-2-yl)-(4-methoxy-2-methylphenyl)methyl]ethanamine is sourced from PubChem (CID 104518589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).