1-[1-(5-chlorothiophen-3-yl)ethylamino]-4-methoxy-2-methylbutan-2-ol

C12H20ClNO2S — CID 102976607

IUPAC1-[1-(5-chlorothiophen-3-yl)ethylamino]-4-methoxy-2-methylbutan-2-ol
SMILESCOCCC(C)(O)CNC(C)c1csc(Cl)c1
InChIInChI=1S/C12H20ClNO2S/c1-9(10-6-11(13)17-7-10)14-8-12(2,15)4-5-16-3/h6-7,9,14-15H,4-5,8H2,1-3H3
InChIKeyDCSIULXPTODUGH-UHFFFAOYSA-N
MW277.82 g/mol
LogP2.84
Rot. Bonds7

About 1-[1-(5-chlorothiophen-3-yl)ethylamino]-4-methoxy-2-methylbutan-2-ol

1-[1-(5-chlorothiophen-3-yl)ethylamino]-4-methoxy-2-methylbutan-2-ol (PubChem CID 102976607) has the molecular formula C12H20ClNO2S and a molecular weight of 277.82 g/mol. Its IUPAC name is 1-[1-(5-chlorothiophen-3-yl)ethylamino]-4-methoxy-2-methylbutan-2-ol.

Molecular Properties

Compound Name1-[1-(5-chlorothiophen-3-yl)ethylamino]-4-methoxy-2-methylbutan-2-ol
PubChem CID102976607
Molecular FormulaC12H20ClNO2S
Molecular Weight277.82 g/mol
Exact Mass277.09
IUPAC Name1-[1-(5-chlorothiophen-3-yl)ethylamino]-4-methoxy-2-methylbutan-2-ol
SMILESCOCCC(C)(O)CNC(C)c1csc(Cl)c1
InChIInChI=1S/C12H20ClNO2S/c1-9(10-6-11(13)17-7-10)14-8-12(2,15)4-5-16-3/h6-7,9,14-15H,4-5,8H2,1-3H3
InChIKeyDCSIULXPTODUGH-UHFFFAOYSA-N
XLogP2.84
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.82
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chlorothiophen-3-yl)ethylamino]-4-methoxy-2-methylbutan-2-ol?
The IUPAC name of 1-[1-(5-chlorothiophen-3-yl)ethylamino]-4-methoxy-2-methylbutan-2-ol (CID 102976607) is 1-[1-(5-chlorothiophen-3-yl)ethylamino]-4-methoxy-2-methylbutan-2-ol.
What is the SMILES notation for 1-[1-(5-chlorothiophen-3-yl)ethylamino]-4-methoxy-2-methylbutan-2-ol?
The canonical SMILES for 1-[1-(5-chlorothiophen-3-yl)ethylamino]-4-methoxy-2-methylbutan-2-ol is COCCC(C)(O)CNC(C)c1csc(Cl)c1.
What is the InChIKey of 1-[1-(5-chlorothiophen-3-yl)ethylamino]-4-methoxy-2-methylbutan-2-ol?
The InChIKey is DCSIULXPTODUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClNO2S/c1-9(10-6-11(13)17-7-10)14-8-12(2,15)4-5-16-3/h6-7,9,14-15H,4-5,8H2,1-3H3.
What are the key properties of 1-[1-(5-chlorothiophen-3-yl)ethylamino]-4-methoxy-2-methylbutan-2-ol?
1-[1-(5-chlorothiophen-3-yl)ethylamino]-4-methoxy-2-methylbutan-2-ol has a molecular weight of 277.82 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-chlorothiophen-3-yl)ethylamino]-4-methoxy-2-methylbutan-2-ol is sourced from PubChem (CID 102976607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).