6-chloro-3-[[ethoxy(methyl)phosphoryl]methyl]-1-benzothiophene

C12H14ClO2PS — CID 97300927

IUPAC6-chloro-3-[[ethoxy(methyl)phosphoryl]methyl]-1-benzothiophene
SMILESCCO[P@](C)(=O)Cc1csc2cc(Cl)ccc12
InChIInChI=1S/C12H14ClO2PS/c1-3-15-16(2,14)7-9-8-17-12-6-10(13)4-5-11(9)12/h4-6,8H,3,7H2,1-2H3/t16-/m0/s1
InChIKeyQFWZJZIYQSRBBA-INIZCTEOSA-N
MW288.74 g/mol
LogP5.00
Rot. Bonds4

About 6-chloro-3-[[ethoxy(methyl)phosphoryl]methyl]-1-benzothiophene

6-chloro-3-[[ethoxy(methyl)phosphoryl]methyl]-1-benzothiophene (PubChem CID 97300927) has the molecular formula C12H14ClO2PS and a molecular weight of 288.74 g/mol. Its IUPAC name is 6-chloro-3-[[ethoxy(methyl)phosphoryl]methyl]-1-benzothiophene.

Molecular Properties

Compound Name6-chloro-3-[[ethoxy(methyl)phosphoryl]methyl]-1-benzothiophene
PubChem CID97300927
Molecular FormulaC12H14ClO2PS
Molecular Weight288.74 g/mol
Exact Mass288.01
IUPAC Name6-chloro-3-[[ethoxy(methyl)phosphoryl]methyl]-1-benzothiophene
SMILESCCO[P@](C)(=O)Cc1csc2cc(Cl)ccc12
InChIInChI=1S/C12H14ClO2PS/c1-3-15-16(2,14)7-9-8-17-12-6-10(13)4-5-11(9)12/h4-6,8H,3,7H2,1-2H3/t16-/m0/s1
InChIKeyQFWZJZIYQSRBBA-INIZCTEOSA-N
XLogP5.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.74
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3-(methylsulfanylmethyl)-1-benzothiophene
CID 117178170
6-chloro-3-ethylsulfanyl-1-benzothiophene
CID 174892219
2-(5-chloro-1-benzothiophen-3-yl)-N-ethylacetamide
CID 67581521
3-ethyl-6-methyl-1-benzothiophene
CID 142026591
3-[(6-chloro-1-benzothiophen-3-yl)methoxy]pyridine
CID 117178145
5-chloro-3-ethoxy-1-benzothiophene
CID 119095235
5-chloro-3-(2,2-dimethylpropyl)-1-benzothiophene
CID 21014712
4-[[ethoxy(methyl)phosphoryl]methyl]-2-methyl-1,3-thiazole
CID 58266067
3-butyl-5-chloro-1-benzothiophene
CID 67585304
2-(5-chloro-1-benzothiophen-3-yl)-N-[(E)-2-(3,4-difluorophenyl)ethenyl]-2-[ethoxy(methyl)phosphoryl]acetamide
CID 25229703
2-[[2-(5-chloro-1-benzothiophen-3-yl)acetyl]-(2-methoxyethyl)amino]acetic acid
CID 120516149
2-(5-chloro-1-benzothiophen-3-yl)acetonitrile;ethane
CID 143085374

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[ethoxy(methyl)phosphoryl]methyl]-1-benzothiophene?
The IUPAC name of 6-chloro-3-[[ethoxy(methyl)phosphoryl]methyl]-1-benzothiophene (CID 97300927) is 6-chloro-3-[[ethoxy(methyl)phosphoryl]methyl]-1-benzothiophene.
What is the SMILES notation for 6-chloro-3-[[ethoxy(methyl)phosphoryl]methyl]-1-benzothiophene?
The canonical SMILES for 6-chloro-3-[[ethoxy(methyl)phosphoryl]methyl]-1-benzothiophene is CCO[P@](C)(=O)Cc1csc2cc(Cl)ccc12.
What is the InChIKey of 6-chloro-3-[[ethoxy(methyl)phosphoryl]methyl]-1-benzothiophene?
The InChIKey is QFWZJZIYQSRBBA-INIZCTEOSA-N. The full InChI is InChI=1S/C12H14ClO2PS/c1-3-15-16(2,14)7-9-8-17-12-6-10(13)4-5-11(9)12/h4-6,8H,3,7H2,1-2H3/t16-/m0/s1.
What are the key properties of 6-chloro-3-[[ethoxy(methyl)phosphoryl]methyl]-1-benzothiophene?
6-chloro-3-[[ethoxy(methyl)phosphoryl]methyl]-1-benzothiophene has a molecular weight of 288.74 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[[ethoxy(methyl)phosphoryl]methyl]-1-benzothiophene is sourced from PubChem (CID 97300927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).