tert-butyl N-[(5-bromo-2-chlorothiophen-3-yl)methyl]carbamate

C10H13BrClNO2S — CID 141388042

IUPACtert-butyl N-[(5-bromo-2-chlorothiophen-3-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(Br)sc1Cl
InChIInChI=1S/C10H13BrClNO2S/c1-10(2,3)15-9(14)13-5-6-4-7(11)16-8(6)12/h4H,5H2,1-3H3,(H,13,14)
InChIKeySNRCTUWZWRMWRI-UHFFFAOYSA-N
MW326.64 g/mol
LogP4.19
Rot. Bonds2

About tert-butyl N-[(5-bromo-2-chlorothiophen-3-yl)methyl]carbamate

tert-butyl N-[(5-bromo-2-chlorothiophen-3-yl)methyl]carbamate (PubChem CID 141388042) has the molecular formula C10H13BrClNO2S and a molecular weight of 326.64 g/mol. Its IUPAC name is tert-butyl N-[(5-bromo-2-chlorothiophen-3-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5-bromo-2-chlorothiophen-3-yl)methyl]carbamate
PubChem CID141388042
Molecular FormulaC10H13BrClNO2S
Molecular Weight326.64 g/mol
Exact Mass324.95
IUPAC Nametert-butyl N-[(5-bromo-2-chlorothiophen-3-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(Br)sc1Cl
InChIInChI=1S/C10H13BrClNO2S/c1-10(2,3)15-9(14)13-5-6-4-7(11)16-8(6)12/h4H,5H2,1-3H3,(H,13,14)
InChIKeySNRCTUWZWRMWRI-UHFFFAOYSA-N
XLogP4.19
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.64
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5-bromo-2-chlorothiophen-3-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(5-bromo-2-chlorothiophen-3-yl)methyl]carbamate (CID 141388042) is tert-butyl N-[(5-bromo-2-chlorothiophen-3-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5-bromo-2-chlorothiophen-3-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(5-bromo-2-chlorothiophen-3-yl)methyl]carbamate is CC(C)(C)OC(=O)NCc1cc(Br)sc1Cl.
What is the InChIKey of tert-butyl N-[(5-bromo-2-chlorothiophen-3-yl)methyl]carbamate?
The InChIKey is SNRCTUWZWRMWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrClNO2S/c1-10(2,3)15-9(14)13-5-6-4-7(11)16-8(6)12/h4H,5H2,1-3H3,(H,13,14).
What are the key properties of tert-butyl N-[(5-bromo-2-chlorothiophen-3-yl)methyl]carbamate?
tert-butyl N-[(5-bromo-2-chlorothiophen-3-yl)methyl]carbamate has a molecular weight of 326.64 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5-bromo-2-chlorothiophen-3-yl)methyl]carbamate is sourced from PubChem (CID 141388042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).