N-(2-chloroethyl)-3,4-dihydro-2H-thiochromen-6-amine

C11H14ClNS — CID 115214647

IUPACN-(2-chloroethyl)-3,4-dihydro-2H-thiochromen-6-amine
SMILESClCCNc1ccc2c(c1)CCCS2
InChIInChI=1S/C11H14ClNS/c12-5-6-13-10-3-4-11-9(8-10)2-1-7-14-11/h3-4,8,13H,1-2,5-7H2
InChIKeyPNHCTUYOCJGKLG-UHFFFAOYSA-N
MW227.76 g/mol
LogP3.38
Rot. Bonds3

About N-(2-chloroethyl)-3,4-dihydro-2H-thiochromen-6-amine

N-(2-chloroethyl)-3,4-dihydro-2H-thiochromen-6-amine (PubChem CID 115214647) has the molecular formula C11H14ClNS and a molecular weight of 227.76 g/mol. Its IUPAC name is N-(2-chloroethyl)-3,4-dihydro-2H-thiochromen-6-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-3,4-dihydro-2H-thiochromen-6-amine
PubChem CID115214647
Molecular FormulaC11H14ClNS
Molecular Weight227.76 g/mol
Exact Mass227.05
IUPAC NameN-(2-chloroethyl)-3,4-dihydro-2H-thiochromen-6-amine
SMILESClCCNc1ccc2c(c1)CCCS2
InChIInChI=1S/C11H14ClNS/c12-5-6-13-10-3-4-11-9(8-10)2-1-7-14-11/h3-4,8,13H,1-2,5-7H2
InChIKeyPNHCTUYOCJGKLG-UHFFFAOYSA-N
XLogP3.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.76
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(2-chloroethyl)-3,4-dihydro-2H-thiochromen-6-amine 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 N-(2-chloroethyl)-3,4-dihydro-2H-thiochromen-6-amine?
The IUPAC name of N-(2-chloroethyl)-3,4-dihydro-2H-thiochromen-6-amine (CID 115214647) is N-(2-chloroethyl)-3,4-dihydro-2H-thiochromen-6-amine.
What is the SMILES notation for N-(2-chloroethyl)-3,4-dihydro-2H-thiochromen-6-amine?
The canonical SMILES for N-(2-chloroethyl)-3,4-dihydro-2H-thiochromen-6-amine is ClCCNc1ccc2c(c1)CCCS2.
What is the InChIKey of N-(2-chloroethyl)-3,4-dihydro-2H-thiochromen-6-amine?
The InChIKey is PNHCTUYOCJGKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNS/c12-5-6-13-10-3-4-11-9(8-10)2-1-7-14-11/h3-4,8,13H,1-2,5-7H2.
What are the key properties of N-(2-chloroethyl)-3,4-dihydro-2H-thiochromen-6-amine?
N-(2-chloroethyl)-3,4-dihydro-2H-thiochromen-6-amine has a molecular weight of 227.76 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-3,4-dihydro-2H-thiochromen-6-amine is sourced from PubChem (CID 115214647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).