1-(3-chloro-4-methylthiophen-2-yl)-4-ethylsulfonyl-N-methylbutan-1-amine

C12H20ClNO2S2 — CID 103406210

IUPAC1-(3-chloro-4-methylthiophen-2-yl)-4-ethylsulfonyl-N-methylbutan-1-amine
SMILESCCS(=O)(=O)CCCC(NC)c1scc(C)c1Cl
InChIInChI=1S/C12H20ClNO2S2/c1-4-18(15,16)7-5-6-10(14-3)12-11(13)9(2)8-17-12/h8,10,14H,4-7H2,1-3H3
InChIKeyBERISDHAZSBIKN-UHFFFAOYSA-N
MW309.88 g/mol
LogP3.19
Rot. Bonds7

About 1-(3-chloro-4-methylthiophen-2-yl)-4-ethylsulfonyl-N-methylbutan-1-amine

1-(3-chloro-4-methylthiophen-2-yl)-4-ethylsulfonyl-N-methylbutan-1-amine (PubChem CID 103406210) has the molecular formula C12H20ClNO2S2 and a molecular weight of 309.88 g/mol. Its IUPAC name is 1-(3-chloro-4-methylthiophen-2-yl)-4-ethylsulfonyl-N-methylbutan-1-amine.

Molecular Properties

Compound Name1-(3-chloro-4-methylthiophen-2-yl)-4-ethylsulfonyl-N-methylbutan-1-amine
PubChem CID103406210
Molecular FormulaC12H20ClNO2S2
Molecular Weight309.88 g/mol
Exact Mass309.06
IUPAC Name1-(3-chloro-4-methylthiophen-2-yl)-4-ethylsulfonyl-N-methylbutan-1-amine
SMILESCCS(=O)(=O)CCCC(NC)c1scc(C)c1Cl
InChIInChI=1S/C12H20ClNO2S2/c1-4-18(15,16)7-5-6-10(14-3)12-11(13)9(2)8-17-12/h8,10,14H,4-7H2,1-3H3
InChIKeyBERISDHAZSBIKN-UHFFFAOYSA-N
XLogP3.19
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.88
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-4-methylthiophen-2-yl)-4-ethylsulfonyl-N-propylbutan-1-amine
CID 103406216
[1-(3-chloro-4-methylthiophen-2-yl)-4-methylsulfonylbutyl]hydrazine
CID 103408445
1-(3-chloro-4-methylthiophen-2-yl)hexylhydrazine
CID 103408484
1-(3-chloro-4-methylthiophen-2-yl)heptylhydrazine
CID 103408474
1-(3-chloro-4-methylthiophen-2-yl)-N-propylnonan-1-amine
CID 103405538
4-ethylsulfonyl-1-(3-methoxythiophen-2-yl)-N-methylbutan-1-amine
CID 115865302
1-(5-bromo-4-methylthiophen-2-yl)-4-ethylsulfonyl-N-methylbutan-1-amine
CID 115865174
4-ethylsulfonyl-N-methyl-1-(4-propan-2-ylphenyl)butan-1-amine
CID 65095593
1-(3-chloro-4-methylthiophen-2-yl)pentan-1-ol
CID 103407883
1-(2-chloro-3-methylphenyl)-N-ethyl-4-ethylsulfonylbutan-1-amine
CID 115865374
1-(3-chloro-4-methylthiophen-2-yl)-2-ethyl-N-methylbutan-1-amine
CID 103406780
1-(3-chloro-4-methylthiophen-2-yl)hexan-1-ol
CID 103407894

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylthiophen-2-yl)-4-ethylsulfonyl-N-methylbutan-1-amine?
The IUPAC name of 1-(3-chloro-4-methylthiophen-2-yl)-4-ethylsulfonyl-N-methylbutan-1-amine (CID 103406210) is 1-(3-chloro-4-methylthiophen-2-yl)-4-ethylsulfonyl-N-methylbutan-1-amine.
What is the SMILES notation for 1-(3-chloro-4-methylthiophen-2-yl)-4-ethylsulfonyl-N-methylbutan-1-amine?
The canonical SMILES for 1-(3-chloro-4-methylthiophen-2-yl)-4-ethylsulfonyl-N-methylbutan-1-amine is CCS(=O)(=O)CCCC(NC)c1scc(C)c1Cl.
What is the InChIKey of 1-(3-chloro-4-methylthiophen-2-yl)-4-ethylsulfonyl-N-methylbutan-1-amine?
The InChIKey is BERISDHAZSBIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClNO2S2/c1-4-18(15,16)7-5-6-10(14-3)12-11(13)9(2)8-17-12/h8,10,14H,4-7H2,1-3H3.
What are the key properties of 1-(3-chloro-4-methylthiophen-2-yl)-4-ethylsulfonyl-N-methylbutan-1-amine?
1-(3-chloro-4-methylthiophen-2-yl)-4-ethylsulfonyl-N-methylbutan-1-amine has a molecular weight of 309.88 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylthiophen-2-yl)-4-ethylsulfonyl-N-methylbutan-1-amine is sourced from PubChem (CID 103406210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).