5-chloro-3-[(sulfinatoamino)methyl]-1-benzothiophene

C9H7ClNO2S2- — CID 68982831

IUPAC5-chloro-3-[(sulfinatoamino)methyl]-1-benzothiophene
SMILESO=S([O-])NCc1csc2ccc(Cl)cc12
InChIInChI=1S/C9H8ClNO2S2/c10-7-1-2-9-8(3-7)6(5-14-9)4-11-15(12)13/h1-3,5,11H,4H2,(H,12,13)/p-1
InChIKeyWZUCUABFSXEEAY-UHFFFAOYSA-M
MW260.75 g/mol
LogP2.44
Rot. Bonds3

About 5-chloro-3-[(sulfinatoamino)methyl]-1-benzothiophene

5-chloro-3-[(sulfinatoamino)methyl]-1-benzothiophene (PubChem CID 68982831) has the molecular formula C9H7ClNO2S2- and a molecular weight of 260.75 g/mol. Its IUPAC name is 5-chloro-3-[(sulfinatoamino)methyl]-1-benzothiophene.

Molecular Properties

Compound Name5-chloro-3-[(sulfinatoamino)methyl]-1-benzothiophene
PubChem CID68982831
Molecular FormulaC9H7ClNO2S2-
Molecular Weight260.75 g/mol
Exact Mass259.96
IUPAC Name5-chloro-3-[(sulfinatoamino)methyl]-1-benzothiophene
SMILESO=S([O-])NCc1csc2ccc(Cl)cc12
InChIInChI=1S/C9H8ClNO2S2/c10-7-1-2-9-8(3-7)6(5-14-9)4-11-15(12)13/h1-3,5,11H,4H2,(H,12,13)/p-1
InChIKeyWZUCUABFSXEEAY-UHFFFAOYSA-M
XLogP2.44
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.75
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5-chloro-1-benzothiophen-3-yl)methylcarbamic acid
CID 23072664
(5-chloro-1-benzothiophen-3-yl)methanol
CID 2776136
2-(5-chloro-1-benzothiophen-3-yl)-N-ethylacetamide
CID 67581521
5-bromo-3-[(sulfinoamino)methyl]-1-benzothiophene
CID 68984698
2-[2-[(5-chloro-1-benzothiophen-3-yl)methylamino]-2-oxoethoxy]acetic acid
CID 2811466
CID 25212690
CID 25212690
5-chloro-3-(2,2-dimethylpropyl)-1-benzothiophene
CID 21014712
5-chloro-3-(2-methylpropyl)-1-benzothiophene
CID 20826796
4-tert-butyl-N-[(5-chloro-1-benzothiophen-3-yl)methyl]benzamide
CID 2732812
3-butyl-5-chloro-1-benzothiophene
CID 67585304
2-(5-chloro-1-benzothiophen-3-yl)acetonitrile;ethane
CID 143085374
2-(5-chloro-1-benzothiophen-3-yl)-N-(4-cyclohexylphenyl)acetamide
CID 142027494

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(sulfinatoamino)methyl]-1-benzothiophene?
The IUPAC name of 5-chloro-3-[(sulfinatoamino)methyl]-1-benzothiophene (CID 68982831) is 5-chloro-3-[(sulfinatoamino)methyl]-1-benzothiophene.
What is the SMILES notation for 5-chloro-3-[(sulfinatoamino)methyl]-1-benzothiophene?
The canonical SMILES for 5-chloro-3-[(sulfinatoamino)methyl]-1-benzothiophene is O=S([O-])NCc1csc2ccc(Cl)cc12.
What is the InChIKey of 5-chloro-3-[(sulfinatoamino)methyl]-1-benzothiophene?
The InChIKey is WZUCUABFSXEEAY-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8ClNO2S2/c10-7-1-2-9-8(3-7)6(5-14-9)4-11-15(12)13/h1-3,5,11H,4H2,(H,12,13)/p-1.
What are the key properties of 5-chloro-3-[(sulfinatoamino)methyl]-1-benzothiophene?
5-chloro-3-[(sulfinatoamino)methyl]-1-benzothiophene has a molecular weight of 260.75 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(sulfinatoamino)methyl]-1-benzothiophene is sourced from PubChem (CID 68982831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).