5-(5-chloro-4-methylthiophen-2-yl)-N,3,3-trimethylpentan-1-amine

C13H22ClNS — CID 102765220

IUPAC5-(5-chloro-4-methylthiophen-2-yl)-N,3,3-trimethylpentan-1-amine
SMILESCNCCC(C)(C)CCc1cc(C)c(Cl)s1
InChIInChI=1S/C13H22ClNS/c1-10-9-11(16-12(10)14)5-6-13(2,3)7-8-15-4/h9,15H,5-8H2,1-4H3
InChIKeyOUGFBJPFYFIKQE-UHFFFAOYSA-N
MW259.85 g/mol
LogP4.28
Rot. Bonds6

About 5-(5-chloro-4-methylthiophen-2-yl)-N,3,3-trimethylpentan-1-amine

5-(5-chloro-4-methylthiophen-2-yl)-N,3,3-trimethylpentan-1-amine (PubChem CID 102765220) has the molecular formula C13H22ClNS and a molecular weight of 259.85 g/mol. Its IUPAC name is 5-(5-chloro-4-methylthiophen-2-yl)-N,3,3-trimethylpentan-1-amine.

Molecular Properties

Compound Name5-(5-chloro-4-methylthiophen-2-yl)-N,3,3-trimethylpentan-1-amine
PubChem CID102765220
Molecular FormulaC13H22ClNS
Molecular Weight259.85 g/mol
Exact Mass259.12
IUPAC Name5-(5-chloro-4-methylthiophen-2-yl)-N,3,3-trimethylpentan-1-amine
SMILESCNCCC(C)(C)CCc1cc(C)c(Cl)s1
InChIInChI=1S/C13H22ClNS/c1-10-9-11(16-12(10)14)5-6-13(2,3)7-8-15-4/h9,15H,5-8H2,1-4H3
InChIKeyOUGFBJPFYFIKQE-UHFFFAOYSA-N
XLogP4.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.85
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-4-methylthiophen-2-yl)-N,3,3-trimethylpentan-1-amine?
The IUPAC name of 5-(5-chloro-4-methylthiophen-2-yl)-N,3,3-trimethylpentan-1-amine (CID 102765220) is 5-(5-chloro-4-methylthiophen-2-yl)-N,3,3-trimethylpentan-1-amine.
What is the SMILES notation for 5-(5-chloro-4-methylthiophen-2-yl)-N,3,3-trimethylpentan-1-amine?
The canonical SMILES for 5-(5-chloro-4-methylthiophen-2-yl)-N,3,3-trimethylpentan-1-amine is CNCCC(C)(C)CCc1cc(C)c(Cl)s1.
What is the InChIKey of 5-(5-chloro-4-methylthiophen-2-yl)-N,3,3-trimethylpentan-1-amine?
The InChIKey is OUGFBJPFYFIKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClNS/c1-10-9-11(16-12(10)14)5-6-13(2,3)7-8-15-4/h9,15H,5-8H2,1-4H3.
What are the key properties of 5-(5-chloro-4-methylthiophen-2-yl)-N,3,3-trimethylpentan-1-amine?
5-(5-chloro-4-methylthiophen-2-yl)-N,3,3-trimethylpentan-1-amine has a molecular weight of 259.85 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-4-methylthiophen-2-yl)-N,3,3-trimethylpentan-1-amine is sourced from PubChem (CID 102765220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).