4-chloro-2-[[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]phenol

C16H15Cl2NOS — CID 43723360

IUPAC4-chloro-2-[[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]phenol
SMILESOc1ccc(Cl)cc1CNC1CCSc2ccc(Cl)cc21
InChIInChI=1S/C16H15Cl2NOS/c17-11-1-3-15(20)10(7-11)9-19-14-5-6-21-16-4-2-12(18)8-13(14)16/h1-4,7-8,14,19-20H,5-6,9H2
InChIKeyQRWFCZLBUIEKFQ-UHFFFAOYSA-N
MW340.28 g/mol
LogP5.03
Rot. Bonds3

About 4-chloro-2-[[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]phenol

4-chloro-2-[[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]phenol (PubChem CID 43723360) has the molecular formula C16H15Cl2NOS and a molecular weight of 340.28 g/mol. Its IUPAC name is 4-chloro-2-[[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]phenol
PubChem CID43723360
Molecular FormulaC16H15Cl2NOS
Molecular Weight340.28 g/mol
Exact Mass339.03
IUPAC Name4-chloro-2-[[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]phenol
SMILESOc1ccc(Cl)cc1CNC1CCSc2ccc(Cl)cc21
InChIInChI=1S/C16H15Cl2NOS/c17-11-1-3-15(20)10(7-11)9-19-14-5-6-21-16-4-2-12(18)8-13(14)16/h1-4,7-8,14,19-20H,5-6,9H2
InChIKeyQRWFCZLBUIEKFQ-UHFFFAOYSA-N
XLogP5.03
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.28
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 4-chloro-2-[[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]phenol with MolForge

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Related Compounds

6-chloro-N-ethyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43538840
6-chloro-N-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43232488
6-chloro-N-[(2,4-dimethylphenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43232503
6-chloro-N-propyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43538839
1-[[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]cyclopentan-1-ol
CID 65105744
3-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]propanamide
CID 43232911
6-chloro-N-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43723370
6-chloro-N-[[2-(ethoxymethyl)phenyl]methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 112839009
6-chloro-N-(thian-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 115719910
4-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-2-fluorophenol
CID 64794262
6-chloro-N-(pyrimidin-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 62747102
2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethylurea
CID 83111726

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]phenol?
The IUPAC name of 4-chloro-2-[[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]phenol (CID 43723360) is 4-chloro-2-[[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]phenol.
What is the SMILES notation for 4-chloro-2-[[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]phenol?
The canonical SMILES for 4-chloro-2-[[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]phenol is Oc1ccc(Cl)cc1CNC1CCSc2ccc(Cl)cc21.
What is the InChIKey of 4-chloro-2-[[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]phenol?
The InChIKey is QRWFCZLBUIEKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NOS/c17-11-1-3-15(20)10(7-11)9-19-14-5-6-21-16-4-2-12(18)8-13(14)16/h1-4,7-8,14,19-20H,5-6,9H2.
What are the key properties of 4-chloro-2-[[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]phenol?
4-chloro-2-[[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]phenol has a molecular weight of 340.28 g/mol, XLogP of 5.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]phenol is sourced from PubChem (CID 43723360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).