N-[(2,5-dimethylthiophen-3-yl)-(1,1-dioxothian-2-yl)methyl]ethanamine

C14H23NO2S2 — CID 104518620

IUPACN-[(2,5-dimethylthiophen-3-yl)-(1,1-dioxothian-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(C)sc1C)C1CCCCS1(=O)=O
InChIInChI=1S/C14H23NO2S2/c1-4-15-14(12-9-10(2)18-11(12)3)13-7-5-6-8-19(13,16)17/h9,13-15H,4-8H2,1-3H3
InChIKeyNLSAUEGWDFJZDW-UHFFFAOYSA-N
MW301.48 g/mol
LogP2.98
Rot. Bonds4

About N-[(2,5-dimethylthiophen-3-yl)-(1,1-dioxothian-2-yl)methyl]ethanamine

N-[(2,5-dimethylthiophen-3-yl)-(1,1-dioxothian-2-yl)methyl]ethanamine (PubChem CID 104518620) has the molecular formula C14H23NO2S2 and a molecular weight of 301.48 g/mol. Its IUPAC name is N-[(2,5-dimethylthiophen-3-yl)-(1,1-dioxothian-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2,5-dimethylthiophen-3-yl)-(1,1-dioxothian-2-yl)methyl]ethanamine
PubChem CID104518620
Molecular FormulaC14H23NO2S2
Molecular Weight301.48 g/mol
Exact Mass301.12
IUPAC NameN-[(2,5-dimethylthiophen-3-yl)-(1,1-dioxothian-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(C)sc1C)C1CCCCS1(=O)=O
InChIInChI=1S/C14H23NO2S2/c1-4-15-14(12-9-10(2)18-11(12)3)13-7-5-6-8-19(13,16)17/h9,13-15H,4-8H2,1-3H3
InChIKeyNLSAUEGWDFJZDW-UHFFFAOYSA-N
XLogP2.98
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.48
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[bromo-(2,5-dimethylthiophen-3-yl)methyl]thiane 1,1-dioxide
CID 104521500
N-[(2,5-dibromo-4-methylphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine
CID 104519062
N-[(1,1-dioxothian-2-yl)-(4-methoxy-2-methylphenyl)methyl]ethanamine
CID 104518589
N-[(1,1-dioxothian-2-yl)-(2-methoxyphenyl)methyl]ethanamine
CID 115792931
N-[(5-bromo-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine
CID 104518557
N-[(5-chloro-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine
CID 104545953
N-[(4-bromophenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine
CID 104518569
N-[(2,2-dimethylcyclopentyl)-(2,5-dimethylthiophen-3-yl)methyl]ethanamine
CID 107177420
N-[(2,5-dimethylthiophen-3-yl)-(2,2,3,3-tetramethylcyclopropyl)methyl]ethanamine
CID 66476492
N-[(5-bromo-4-methylthiophen-2-yl)-(1,1-dioxothian-2-yl)methyl]propan-1-amine
CID 104518986
N-[(1,1-dioxothian-2-yl)-(3-methoxypyrazin-2-yl)methyl]ethanamine
CID 105032023
N-[(1,1-dioxothian-2-yl)-(1-propylimidazol-2-yl)methyl]ethanamine
CID 115858962

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethylthiophen-3-yl)-(1,1-dioxothian-2-yl)methyl]ethanamine?
The IUPAC name of N-[(2,5-dimethylthiophen-3-yl)-(1,1-dioxothian-2-yl)methyl]ethanamine (CID 104518620) is N-[(2,5-dimethylthiophen-3-yl)-(1,1-dioxothian-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2,5-dimethylthiophen-3-yl)-(1,1-dioxothian-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(2,5-dimethylthiophen-3-yl)-(1,1-dioxothian-2-yl)methyl]ethanamine is CCNC(c1cc(C)sc1C)C1CCCCS1(=O)=O.
What is the InChIKey of N-[(2,5-dimethylthiophen-3-yl)-(1,1-dioxothian-2-yl)methyl]ethanamine?
The InChIKey is NLSAUEGWDFJZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S2/c1-4-15-14(12-9-10(2)18-11(12)3)13-7-5-6-8-19(13,16)17/h9,13-15H,4-8H2,1-3H3.
What are the key properties of N-[(2,5-dimethylthiophen-3-yl)-(1,1-dioxothian-2-yl)methyl]ethanamine?
N-[(2,5-dimethylthiophen-3-yl)-(1,1-dioxothian-2-yl)methyl]ethanamine has a molecular weight of 301.48 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethylthiophen-3-yl)-(1,1-dioxothian-2-yl)methyl]ethanamine is sourced from PubChem (CID 104518620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).