1-(3,5-dibromothiophen-2-yl)-2-(propan-2-ylamino)ethanol

C9H13Br2NOS — CID 3046801

IUPAC1-(3,5-dibromothiophen-2-yl)-2-(propan-2-ylamino)ethanol
SMILESCC(C)NCC(O)c1sc(Br)cc1Br
InChIInChI=1S/C9H13Br2NOS/c1-5(2)12-4-7(13)9-6(10)3-8(11)14-9/h3,5,7,12-13H,4H2,1-2H3
InChIKeyPHCVVTFFVNUOSK-UHFFFAOYSA-N
MW343.08 g/mol
LogP3.30
Rot. Bonds4

About 1-(3,5-dibromothiophen-2-yl)-2-(propan-2-ylamino)ethanol

1-(3,5-dibromothiophen-2-yl)-2-(propan-2-ylamino)ethanol (PubChem CID 3046801) has the molecular formula C9H13Br2NOS and a molecular weight of 343.08 g/mol. Its IUPAC name is 1-(3,5-dibromothiophen-2-yl)-2-(propan-2-ylamino)ethanol.

Molecular Properties

Compound Name1-(3,5-dibromothiophen-2-yl)-2-(propan-2-ylamino)ethanol
PubChem CID3046801
Molecular FormulaC9H13Br2NOS
Molecular Weight343.08 g/mol
Exact Mass340.91
IUPAC Name1-(3,5-dibromothiophen-2-yl)-2-(propan-2-ylamino)ethanol
SMILESCC(C)NCC(O)c1sc(Br)cc1Br
InChIInChI=1S/C9H13Br2NOS/c1-5(2)12-4-7(13)9-6(10)3-8(11)14-9/h3,5,7,12-13H,4H2,1-2H3
InChIKeyPHCVVTFFVNUOSK-UHFFFAOYSA-N
XLogP3.30
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.08
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dibromothiophen-2-yl)-2-(propan-2-ylamino)ethanol?
The IUPAC name of 1-(3,5-dibromothiophen-2-yl)-2-(propan-2-ylamino)ethanol (CID 3046801) is 1-(3,5-dibromothiophen-2-yl)-2-(propan-2-ylamino)ethanol.
What is the SMILES notation for 1-(3,5-dibromothiophen-2-yl)-2-(propan-2-ylamino)ethanol?
The canonical SMILES for 1-(3,5-dibromothiophen-2-yl)-2-(propan-2-ylamino)ethanol is CC(C)NCC(O)c1sc(Br)cc1Br.
What is the InChIKey of 1-(3,5-dibromothiophen-2-yl)-2-(propan-2-ylamino)ethanol?
The InChIKey is PHCVVTFFVNUOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Br2NOS/c1-5(2)12-4-7(13)9-6(10)3-8(11)14-9/h3,5,7,12-13H,4H2,1-2H3.
What are the key properties of 1-(3,5-dibromothiophen-2-yl)-2-(propan-2-ylamino)ethanol?
1-(3,5-dibromothiophen-2-yl)-2-(propan-2-ylamino)ethanol has a molecular weight of 343.08 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dibromothiophen-2-yl)-2-(propan-2-ylamino)ethanol is sourced from PubChem (CID 3046801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).