1-(chloromethyl)-9-sulfanyl-2,3-dihydro-1H-benzo[e]indol-5-ol

C13H12ClNOS — CID 143754958

IUPAC1-(chloromethyl)-9-sulfanyl-2,3-dihydro-1H-benzo[e]indol-5-ol
SMILESOc1cc2c(c3c(S)cccc13)C(CCl)CN2
InChIInChI=1S/C13H12ClNOS/c14-5-7-6-15-9-4-10(16)8-2-1-3-11(17)13(8)12(7)9/h1-4,7,15-17H,5-6H2
InChIKeyLKQUXAZANZXDDW-UHFFFAOYSA-N
MW265.76 g/mol
LogP3.58
Rot. Bonds1

About 1-(chloromethyl)-9-sulfanyl-2,3-dihydro-1H-benzo[e]indol-5-ol

1-(chloromethyl)-9-sulfanyl-2,3-dihydro-1H-benzo[e]indol-5-ol (PubChem CID 143754958) has the molecular formula C13H12ClNOS and a molecular weight of 265.76 g/mol. Its IUPAC name is 1-(chloromethyl)-9-sulfanyl-2,3-dihydro-1H-benzo[e]indol-5-ol.

Molecular Properties

Compound Name1-(chloromethyl)-9-sulfanyl-2,3-dihydro-1H-benzo[e]indol-5-ol
PubChem CID143754958
Molecular FormulaC13H12ClNOS
Molecular Weight265.76 g/mol
Exact Mass265.03
IUPAC Name1-(chloromethyl)-9-sulfanyl-2,3-dihydro-1H-benzo[e]indol-5-ol
SMILESOc1cc2c(c3c(S)cccc13)C(CCl)CN2
InChIInChI=1S/C13H12ClNOS/c14-5-7-6-15-9-4-10(16)8-2-1-3-11(17)13(8)12(7)9/h1-4,7,15-17H,5-6H2
InChIKeyLKQUXAZANZXDDW-UHFFFAOYSA-N
XLogP3.58
TPSA32.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.76
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-(chloromethyl)-9-sulfanyl-2,3-dihydro-1H-benzo[e]indol-5-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-9-sulfanyl-2,3-dihydro-1H-benzo[e]indol-5-ol?
The IUPAC name of 1-(chloromethyl)-9-sulfanyl-2,3-dihydro-1H-benzo[e]indol-5-ol (CID 143754958) is 1-(chloromethyl)-9-sulfanyl-2,3-dihydro-1H-benzo[e]indol-5-ol.
What is the SMILES notation for 1-(chloromethyl)-9-sulfanyl-2,3-dihydro-1H-benzo[e]indol-5-ol?
The canonical SMILES for 1-(chloromethyl)-9-sulfanyl-2,3-dihydro-1H-benzo[e]indol-5-ol is Oc1cc2c(c3c(S)cccc13)C(CCl)CN2.
What is the InChIKey of 1-(chloromethyl)-9-sulfanyl-2,3-dihydro-1H-benzo[e]indol-5-ol?
The InChIKey is LKQUXAZANZXDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNOS/c14-5-7-6-15-9-4-10(16)8-2-1-3-11(17)13(8)12(7)9/h1-4,7,15-17H,5-6H2.
What are the key properties of 1-(chloromethyl)-9-sulfanyl-2,3-dihydro-1H-benzo[e]indol-5-ol?
1-(chloromethyl)-9-sulfanyl-2,3-dihydro-1H-benzo[e]indol-5-ol has a molecular weight of 265.76 g/mol, XLogP of 3.58, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-9-sulfanyl-2,3-dihydro-1H-benzo[e]indol-5-ol is sourced from PubChem (CID 143754958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).