tert-butyl N-[4-(5-chlorothiophen-2-yl)butan-2-yl]carbamate

C13H20ClNO2S — CID 83980498

IUPACtert-butyl N-[4-(5-chlorothiophen-2-yl)butan-2-yl]carbamate
SMILESCC(CCc1ccc(Cl)s1)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H20ClNO2S/c1-9(15-12(16)17-13(2,3)4)5-6-10-7-8-11(14)18-10/h7-9H,5-6H2,1-4H3,(H,15,16)
InChIKeyCISFJXZUAAMOLZ-UHFFFAOYSA-N
MW289.83 g/mol
LogP4.25
Rot. Bonds4

About tert-butyl N-[4-(5-chlorothiophen-2-yl)butan-2-yl]carbamate

tert-butyl N-[4-(5-chlorothiophen-2-yl)butan-2-yl]carbamate (PubChem CID 83980498) has the molecular formula C13H20ClNO2S and a molecular weight of 289.83 g/mol. Its IUPAC name is tert-butyl N-[4-(5-chlorothiophen-2-yl)butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(5-chlorothiophen-2-yl)butan-2-yl]carbamate
PubChem CID83980498
Molecular FormulaC13H20ClNO2S
Molecular Weight289.83 g/mol
Exact Mass289.09
IUPAC Nametert-butyl N-[4-(5-chlorothiophen-2-yl)butan-2-yl]carbamate
SMILESCC(CCc1ccc(Cl)s1)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H20ClNO2S/c1-9(15-12(16)17-13(2,3)4)5-6-10-7-8-11(14)18-10/h7-9H,5-6H2,1-4H3,(H,15,16)
InChIKeyCISFJXZUAAMOLZ-UHFFFAOYSA-N
XLogP4.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.83
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(5-chlorothiophen-2-yl)butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(5-chlorothiophen-2-yl)butan-2-yl]carbamate (CID 83980498) is tert-butyl N-[4-(5-chlorothiophen-2-yl)butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(5-chlorothiophen-2-yl)butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(5-chlorothiophen-2-yl)butan-2-yl]carbamate is CC(CCc1ccc(Cl)s1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-(5-chlorothiophen-2-yl)butan-2-yl]carbamate?
The InChIKey is CISFJXZUAAMOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2S/c1-9(15-12(16)17-13(2,3)4)5-6-10-7-8-11(14)18-10/h7-9H,5-6H2,1-4H3,(H,15,16).
What are the key properties of tert-butyl N-[4-(5-chlorothiophen-2-yl)butan-2-yl]carbamate?
tert-butyl N-[4-(5-chlorothiophen-2-yl)butan-2-yl]carbamate has a molecular weight of 289.83 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(5-chlorothiophen-2-yl)butan-2-yl]carbamate is sourced from PubChem (CID 83980498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).