(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(4-methylsulfanylphenyl)methanamine

C16H16ClNOS — CID 104545238

IUPAC(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(4-methylsulfanylphenyl)methanamine
SMILESCSc1ccc(C(N)c2cc(Cl)cc3c2OCC3)cc1
InChIInChI=1S/C16H16ClNOS/c1-20-13-4-2-10(3-5-13)15(18)14-9-12(17)8-11-6-7-19-16(11)14/h2-5,8-9,15H,6-7,18H2,1H3
InChIKeyYRNPHKCTJGIHAQ-UHFFFAOYSA-N
MW305.83 g/mol
LogP4.04
Rot. Bonds3

About (5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(4-methylsulfanylphenyl)methanamine

(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(4-methylsulfanylphenyl)methanamine (PubChem CID 104545238) has the molecular formula C16H16ClNOS and a molecular weight of 305.83 g/mol. Its IUPAC name is (5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(4-methylsulfanylphenyl)methanamine.

Molecular Properties

Compound Name(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(4-methylsulfanylphenyl)methanamine
PubChem CID104545238
Molecular FormulaC16H16ClNOS
Molecular Weight305.83 g/mol
Exact Mass305.06
IUPAC Name(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(4-methylsulfanylphenyl)methanamine
SMILESCSc1ccc(C(N)c2cc(Cl)cc3c2OCC3)cc1
InChIInChI=1S/C16H16ClNOS/c1-20-13-4-2-10(3-5-13)15(18)14-9-12(17)8-11-6-7-19-16(11)14/h2-5,8-9,15H,6-7,18H2,1H3
InChIKeyYRNPHKCTJGIHAQ-UHFFFAOYSA-N
XLogP4.04
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-bromo-3-fluorophenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methanamine
CID 104545223
2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(4-methylsulfanylphenyl)ethanol
CID 115830773
(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(2,6-dichlorophenyl)methanamine
CID 104545363
(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(2,5-dimethylfuran-3-yl)methanamine
CID 104545305
(2-bromo-4-chlorophenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methanamine
CID 107987609
5-chloro-7-[chloro-(4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543754
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-methyl-1-(2-methylsulfanylphenyl)methanamine
CID 104545551
5-chloro-7-[chloro-(5-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543764
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-(4-chlorophenyl)ethanamine
CID 104545138
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)hexan-1-amine
CID 104545260
1-(4-bromophenyl)-1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-methylmethanamine
CID 104545501
(5-iodo-2,3-dihydro-1-benzofuran-7-yl)-phenylmethanamine
CID 114279709

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(4-methylsulfanylphenyl)methanamine?
The IUPAC name of (5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(4-methylsulfanylphenyl)methanamine (CID 104545238) is (5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(4-methylsulfanylphenyl)methanamine.
What is the SMILES notation for (5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(4-methylsulfanylphenyl)methanamine?
The canonical SMILES for (5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(4-methylsulfanylphenyl)methanamine is CSc1ccc(C(N)c2cc(Cl)cc3c2OCC3)cc1.
What is the InChIKey of (5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(4-methylsulfanylphenyl)methanamine?
The InChIKey is YRNPHKCTJGIHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNOS/c1-20-13-4-2-10(3-5-13)15(18)14-9-12(17)8-11-6-7-19-16(11)14/h2-5,8-9,15H,6-7,18H2,1H3.
What are the key properties of (5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(4-methylsulfanylphenyl)methanamine?
(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(4-methylsulfanylphenyl)methanamine has a molecular weight of 305.83 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(4-methylsulfanylphenyl)methanamine is sourced from PubChem (CID 104545238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).