2-(4-bromo-5-phenylsulfanylthiophen-2-yl)ethylcarbamic acid

C13H12BrNO2S2 — CID 68928065

IUPAC2-(4-bromo-5-phenylsulfanylthiophen-2-yl)ethylcarbamic acid
SMILESO=C(O)NCCc1cc(Br)c(Sc2ccccc2)s1
InChIInChI=1S/C13H12BrNO2S2/c14-11-8-10(6-7-15-13(16)17)19-12(11)18-9-4-2-1-3-5-9/h1-5,8,15H,6-7H2,(H,16,17)
InChIKeyLBVTXGSFBBKTCD-UHFFFAOYSA-N
MW358.28 g/mol
LogP4.47
Rot. Bonds5

About 2-(4-bromo-5-phenylsulfanylthiophen-2-yl)ethylcarbamic acid

2-(4-bromo-5-phenylsulfanylthiophen-2-yl)ethylcarbamic acid (PubChem CID 68928065) has the molecular formula C13H12BrNO2S2 and a molecular weight of 358.28 g/mol. Its IUPAC name is 2-(4-bromo-5-phenylsulfanylthiophen-2-yl)ethylcarbamic acid.

Molecular Properties

Compound Name2-(4-bromo-5-phenylsulfanylthiophen-2-yl)ethylcarbamic acid
PubChem CID68928065
Molecular FormulaC13H12BrNO2S2
Molecular Weight358.28 g/mol
Exact Mass356.95
IUPAC Name2-(4-bromo-5-phenylsulfanylthiophen-2-yl)ethylcarbamic acid
SMILESO=C(O)NCCc1cc(Br)c(Sc2ccccc2)s1
InChIInChI=1S/C13H12BrNO2S2/c14-11-8-10(6-7-15-13(16)17)19-12(11)18-9-4-2-1-3-5-9/h1-5,8,15H,6-7H2,(H,16,17)
InChIKeyLBVTXGSFBBKTCD-UHFFFAOYSA-N
XLogP4.47
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-phenylsulfanylthiophen-2-yl)ethylcarbamic acid?
The IUPAC name of 2-(4-bromo-5-phenylsulfanylthiophen-2-yl)ethylcarbamic acid (CID 68928065) is 2-(4-bromo-5-phenylsulfanylthiophen-2-yl)ethylcarbamic acid.
What is the SMILES notation for 2-(4-bromo-5-phenylsulfanylthiophen-2-yl)ethylcarbamic acid?
The canonical SMILES for 2-(4-bromo-5-phenylsulfanylthiophen-2-yl)ethylcarbamic acid is O=C(O)NCCc1cc(Br)c(Sc2ccccc2)s1.
What is the InChIKey of 2-(4-bromo-5-phenylsulfanylthiophen-2-yl)ethylcarbamic acid?
The InChIKey is LBVTXGSFBBKTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2S2/c14-11-8-10(6-7-15-13(16)17)19-12(11)18-9-4-2-1-3-5-9/h1-5,8,15H,6-7H2,(H,16,17).
What are the key properties of 2-(4-bromo-5-phenylsulfanylthiophen-2-yl)ethylcarbamic acid?
2-(4-bromo-5-phenylsulfanylthiophen-2-yl)ethylcarbamic acid has a molecular weight of 358.28 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-phenylsulfanylthiophen-2-yl)ethylcarbamic acid is sourced from PubChem (CID 68928065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).