(4-fluoro-1-benzothiophen-2-yl)methyl-propan-2-yloxyphosphinous acid

C12H14FO2PS — CID 71160070

IUPAC(4-fluoro-1-benzothiophen-2-yl)methyl-propan-2-yloxyphosphinous acid
SMILESCC(C)OP(O)Cc1cc2c(F)cccc2s1
InChIInChI=1S/C12H14FO2PS/c1-8(2)15-16(14)7-9-6-10-11(13)4-3-5-12(10)17-9/h3-6,8,14H,7H2,1-2H3
InChIKeyNMXXPGMBQJDXKZ-UHFFFAOYSA-N
MW272.28 g/mol
LogP4.27
Rot. Bonds4

About (4-fluoro-1-benzothiophen-2-yl)methyl-propan-2-yloxyphosphinous acid

(4-fluoro-1-benzothiophen-2-yl)methyl-propan-2-yloxyphosphinous acid (PubChem CID 71160070) has the molecular formula C12H14FO2PS and a molecular weight of 272.28 g/mol. Its IUPAC name is (4-fluoro-1-benzothiophen-2-yl)methyl-propan-2-yloxyphosphinous acid.

Molecular Properties

Compound Name(4-fluoro-1-benzothiophen-2-yl)methyl-propan-2-yloxyphosphinous acid
PubChem CID71160070
Molecular FormulaC12H14FO2PS
Molecular Weight272.28 g/mol
Exact Mass272.04
IUPAC Name(4-fluoro-1-benzothiophen-2-yl)methyl-propan-2-yloxyphosphinous acid
SMILESCC(C)OP(O)Cc1cc2c(F)cccc2s1
InChIInChI=1S/C12H14FO2PS/c1-8(2)15-16(14)7-9-6-10-11(13)4-3-5-12(10)17-9/h3-6,8,14H,7H2,1-2H3
InChIKeyNMXXPGMBQJDXKZ-UHFFFAOYSA-N
XLogP4.27
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-fluoro-1-benzothiophen-2-yl)methyl-propan-2-yloxyphosphinous acid?
The IUPAC name of (4-fluoro-1-benzothiophen-2-yl)methyl-propan-2-yloxyphosphinous acid (CID 71160070) is (4-fluoro-1-benzothiophen-2-yl)methyl-propan-2-yloxyphosphinous acid.
What is the SMILES notation for (4-fluoro-1-benzothiophen-2-yl)methyl-propan-2-yloxyphosphinous acid?
The canonical SMILES for (4-fluoro-1-benzothiophen-2-yl)methyl-propan-2-yloxyphosphinous acid is CC(C)OP(O)Cc1cc2c(F)cccc2s1.
What is the InChIKey of (4-fluoro-1-benzothiophen-2-yl)methyl-propan-2-yloxyphosphinous acid?
The InChIKey is NMXXPGMBQJDXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FO2PS/c1-8(2)15-16(14)7-9-6-10-11(13)4-3-5-12(10)17-9/h3-6,8,14H,7H2,1-2H3.
What are the key properties of (4-fluoro-1-benzothiophen-2-yl)methyl-propan-2-yloxyphosphinous acid?
(4-fluoro-1-benzothiophen-2-yl)methyl-propan-2-yloxyphosphinous acid has a molecular weight of 272.28 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-1-benzothiophen-2-yl)methyl-propan-2-yloxyphosphinous acid is sourced from PubChem (CID 71160070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).