[5-chloro-4-(chloromethyl)-1-benzothiophen-3-yl]methanol

C10H8Cl2OS — CID 131123869

IUPAC[5-chloro-4-(chloromethyl)-1-benzothiophen-3-yl]methanol
SMILESOCc1csc2ccc(Cl)c(CCl)c12
InChIInChI=1S/C10H8Cl2OS/c11-3-7-8(12)1-2-9-10(7)6(4-13)5-14-9/h1-2,5,13H,3-4H2
InChIKeyWUNHPTIMHASNQD-UHFFFAOYSA-N
MW247.15 g/mol
LogP3.79
Rot. Bonds2

About [5-chloro-4-(chloromethyl)-1-benzothiophen-3-yl]methanol

[5-chloro-4-(chloromethyl)-1-benzothiophen-3-yl]methanol (PubChem CID 131123869) has the molecular formula C10H8Cl2OS and a molecular weight of 247.15 g/mol. Its IUPAC name is [5-chloro-4-(chloromethyl)-1-benzothiophen-3-yl]methanol.

Molecular Properties

Compound Name[5-chloro-4-(chloromethyl)-1-benzothiophen-3-yl]methanol
PubChem CID131123869
Molecular FormulaC10H8Cl2OS
Molecular Weight247.15 g/mol
Exact Mass245.97
IUPAC Name[5-chloro-4-(chloromethyl)-1-benzothiophen-3-yl]methanol
SMILESOCc1csc2ccc(Cl)c(CCl)c12
InChIInChI=1S/C10H8Cl2OS/c11-3-7-8(12)1-2-9-10(7)6(4-13)5-14-9/h1-2,5,13H,3-4H2
InChIKeyWUNHPTIMHASNQD-UHFFFAOYSA-N
XLogP3.79
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.15
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-(chloromethyl)-1-benzothiophene-3-carbonitrile
CID 130792722
4-(chloromethyl)-3-ethyl-1-benzothiophen-5-amine
CID 130839166
3-(bromomethyl)-5-chloro-1-benzothiophen-4-ol
CID 130792713
[4-bromo-5-(bromomethyl)-1-benzothiophen-3-yl]methanol
CID 130885352
(4-fluoro-1-benzothiophen-3-yl)methanol
CID 117119260
(5-chloro-1-benzothiophen-3-yl)methanol
CID 2776136
[4-(aminomethyl)-1-benzothiophen-3-yl]methanol
CID 117170804
3-(hydroxymethyl)-4-methyl-1-benzothiophene-5-carbonitrile
CID 131014385
3-(hydroxymethyl)-1-benzothiophene-4-carboxylic acid
CID 117171039
5-chloro-4-ethyl-3-methoxy-1-benzothiophene
CID 131096691
2-(chloromethyl)benzo[f]thiochromen-1-one
CID 15235366
4-(chloromethyl)-5-fluoro-1-benzothiophen-3-amine
CID 130941932

Frequently Asked Questions

What is the IUPAC name of [5-chloro-4-(chloromethyl)-1-benzothiophen-3-yl]methanol?
The IUPAC name of [5-chloro-4-(chloromethyl)-1-benzothiophen-3-yl]methanol (CID 131123869) is [5-chloro-4-(chloromethyl)-1-benzothiophen-3-yl]methanol.
What is the SMILES notation for [5-chloro-4-(chloromethyl)-1-benzothiophen-3-yl]methanol?
The canonical SMILES for [5-chloro-4-(chloromethyl)-1-benzothiophen-3-yl]methanol is OCc1csc2ccc(Cl)c(CCl)c12.
What is the InChIKey of [5-chloro-4-(chloromethyl)-1-benzothiophen-3-yl]methanol?
The InChIKey is WUNHPTIMHASNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2OS/c11-3-7-8(12)1-2-9-10(7)6(4-13)5-14-9/h1-2,5,13H,3-4H2.
What are the key properties of [5-chloro-4-(chloromethyl)-1-benzothiophen-3-yl]methanol?
[5-chloro-4-(chloromethyl)-1-benzothiophen-3-yl]methanol has a molecular weight of 247.15 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-4-(chloromethyl)-1-benzothiophen-3-yl]methanol is sourced from PubChem (CID 131123869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).