N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-3-methylsulfinylbutan-1-amine

C11H17Cl2NOS2 — CID 113348956

IUPACN-[1-(2,5-dichlorothiophen-3-yl)ethyl]-3-methylsulfinylbutan-1-amine
SMILESCC(NCCC(C)S(C)=O)c1cc(Cl)sc1Cl
InChIInChI=1S/C11H17Cl2NOS2/c1-7(17(3)15)4-5-14-8(2)9-6-10(12)16-11(9)13/h6-8,14H,4-5H2,1-3H3
InChIKeyUCBIGNOSMWEZFR-UHFFFAOYSA-N
MW314.30 g/mol
LogP3.86
Rot. Bonds6

About N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-3-methylsulfinylbutan-1-amine

N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-3-methylsulfinylbutan-1-amine (PubChem CID 113348956) has the molecular formula C11H17Cl2NOS2 and a molecular weight of 314.30 g/mol. Its IUPAC name is N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-3-methylsulfinylbutan-1-amine.

Molecular Properties

Compound NameN-[1-(2,5-dichlorothiophen-3-yl)ethyl]-3-methylsulfinylbutan-1-amine
PubChem CID113348956
Molecular FormulaC11H17Cl2NOS2
Molecular Weight314.30 g/mol
Exact Mass313.01
IUPAC NameN-[1-(2,5-dichlorothiophen-3-yl)ethyl]-3-methylsulfinylbutan-1-amine
SMILESCC(NCCC(C)S(C)=O)c1cc(Cl)sc1Cl
InChIInChI=1S/C11H17Cl2NOS2/c1-7(17(3)15)4-5-14-8(2)9-6-10(12)16-11(9)13/h6-8,14H,4-5H2,1-3H3
InChIKeyUCBIGNOSMWEZFR-UHFFFAOYSA-N
XLogP3.86
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-dichlorothiophen-3-yl)-N-(2-methylsulfinylethyl)ethanamine
CID 115720708
N-[1-(2,5-dichlorothiophen-3-yl)ethyl]propan-1-amine
CID 43497740
N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-3-methylsulfanylbutan-1-amine
CID 115716103
1-(2,5-dichlorothiophen-3-yl)-N-ethylethanamine
CID 43493044
1-(2,5-dichlorothiophen-3-yl)-N-(2-ethoxyethyl)ethanamine
CID 115709946
N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-4,4,4-trifluorobutan-1-amine
CID 103787665
1-(2,5-dichlorothiophen-3-yl)-N-(2-pyridin-4-ylethyl)ethanamine
CID 113262767
3-methylsulfinyl-N-[1-(5-methylthiophen-2-yl)ethyl]butan-1-amine
CID 84595589
N-[1-(3,5-difluorophenyl)ethyl]-3-methylsulfinylbutan-1-amine
CID 115894604
N-[1-(3-bromophenyl)ethyl]-3-methylsulfinylbutan-1-amine
CID 113348948
4-[[1-(2,5-dichlorothiophen-3-yl)ethylamino]methyl]-3H-1,3-thiazol-2-one
CID 114181273
(3R)-N-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]-3-[(S)-methylsulfinyl]butan-1-amine
CID 99577329

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-3-methylsulfinylbutan-1-amine?
The IUPAC name of N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-3-methylsulfinylbutan-1-amine (CID 113348956) is N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-3-methylsulfinylbutan-1-amine.
What is the SMILES notation for N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-3-methylsulfinylbutan-1-amine?
The canonical SMILES for N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-3-methylsulfinylbutan-1-amine is CC(NCCC(C)S(C)=O)c1cc(Cl)sc1Cl.
What is the InChIKey of N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-3-methylsulfinylbutan-1-amine?
The InChIKey is UCBIGNOSMWEZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17Cl2NOS2/c1-7(17(3)15)4-5-14-8(2)9-6-10(12)16-11(9)13/h6-8,14H,4-5H2,1-3H3.
What are the key properties of N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-3-methylsulfinylbutan-1-amine?
N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-3-methylsulfinylbutan-1-amine has a molecular weight of 314.30 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-3-methylsulfinylbutan-1-amine is sourced from PubChem (CID 113348956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).