N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methylsulfanylbutan-1-amine

C13H23NS2 — CID 115716050

IUPACN-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methylsulfanylbutan-1-amine
SMILESCSC(C)CCNC(C)c1cc(C)sc1C
InChIInChI=1S/C13H23NS2/c1-9(15-5)6-7-14-11(3)13-8-10(2)16-12(13)4/h8-9,11,14H,6-7H2,1-5H3
InChIKeyQFVSLONGGGAQAT-UHFFFAOYSA-N
MW257.47 g/mol
LogP4.16
Rot. Bonds6

About N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methylsulfanylbutan-1-amine

N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methylsulfanylbutan-1-amine (PubChem CID 115716050) has the molecular formula C13H23NS2 and a molecular weight of 257.47 g/mol. Its IUPAC name is N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methylsulfanylbutan-1-amine
PubChem CID115716050
Molecular FormulaC13H23NS2
Molecular Weight257.47 g/mol
Exact Mass257.13
IUPAC NameN-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methylsulfanylbutan-1-amine
SMILESCSC(C)CCNC(C)c1cc(C)sc1C
InChIInChI=1S/C13H23NS2/c1-9(15-5)6-7-14-11(3)13-8-10(2)16-12(13)4/h8-9,11,14H,6-7H2,1-5H3
InChIKeyQFVSLONGGGAQAT-UHFFFAOYSA-N
XLogP4.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.47
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methylsulfanylbutan-1-amine?
The IUPAC name of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methylsulfanylbutan-1-amine (CID 115716050) is N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methylsulfanylbutan-1-amine.
What is the SMILES notation for N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methylsulfanylbutan-1-amine?
The canonical SMILES for N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methylsulfanylbutan-1-amine is CSC(C)CCNC(C)c1cc(C)sc1C.
What is the InChIKey of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methylsulfanylbutan-1-amine?
The InChIKey is QFVSLONGGGAQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NS2/c1-9(15-5)6-7-14-11(3)13-8-10(2)16-12(13)4/h8-9,11,14H,6-7H2,1-5H3.
What are the key properties of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methylsulfanylbutan-1-amine?
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methylsulfanylbutan-1-amine has a molecular weight of 257.47 g/mol, XLogP of 4.16, 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-dimethylthiophen-3-yl)ethyl]-3-methylsulfanylbutan-1-amine is sourced from PubChem (CID 115716050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).