5-(4-chlorobutylsulfanyl)-2,3-dihydro-1H-indene

C13H17ClS — CID 63499850

IUPAC5-(4-chlorobutylsulfanyl)-2,3-dihydro-1H-indene
SMILESClCCCCSc1ccc2c(c1)CCC2
InChIInChI=1S/C13H17ClS/c14-8-1-2-9-15-13-7-6-11-4-3-5-12(11)10-13/h6-7,10H,1-5,8-9H2
InChIKeyZSDFOIMEJNYXAF-UHFFFAOYSA-N
MW240.80 g/mol
LogP4.29
Rot. Bonds5

About 5-(4-chlorobutylsulfanyl)-2,3-dihydro-1H-indene

5-(4-chlorobutylsulfanyl)-2,3-dihydro-1H-indene (PubChem CID 63499850) has the molecular formula C13H17ClS and a molecular weight of 240.80 g/mol. Its IUPAC name is 5-(4-chlorobutylsulfanyl)-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name5-(4-chlorobutylsulfanyl)-2,3-dihydro-1H-indene
PubChem CID63499850
Molecular FormulaC13H17ClS
Molecular Weight240.80 g/mol
Exact Mass240.07
IUPAC Name5-(4-chlorobutylsulfanyl)-2,3-dihydro-1H-indene
SMILESClCCCCSc1ccc2c(c1)CCC2
InChIInChI=1S/C13H17ClS/c14-8-1-2-9-15-13-7-6-11-4-3-5-12(11)10-13/h6-7,10H,1-5,8-9H2
InChIKeyZSDFOIMEJNYXAF-UHFFFAOYSA-N
XLogP4.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.80
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorobutylsulfanyl)-2,3-dihydro-1H-indene?
The IUPAC name of 5-(4-chlorobutylsulfanyl)-2,3-dihydro-1H-indene (CID 63499850) is 5-(4-chlorobutylsulfanyl)-2,3-dihydro-1H-indene.
What is the SMILES notation for 5-(4-chlorobutylsulfanyl)-2,3-dihydro-1H-indene?
The canonical SMILES for 5-(4-chlorobutylsulfanyl)-2,3-dihydro-1H-indene is ClCCCCSc1ccc2c(c1)CCC2.
What is the InChIKey of 5-(4-chlorobutylsulfanyl)-2,3-dihydro-1H-indene?
The InChIKey is ZSDFOIMEJNYXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClS/c14-8-1-2-9-15-13-7-6-11-4-3-5-12(11)10-13/h6-7,10H,1-5,8-9H2.
What are the key properties of 5-(4-chlorobutylsulfanyl)-2,3-dihydro-1H-indene?
5-(4-chlorobutylsulfanyl)-2,3-dihydro-1H-indene has a molecular weight of 240.80 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorobutylsulfanyl)-2,3-dihydro-1H-indene is sourced from PubChem (CID 63499850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).