N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylsulfanylaniline

C16H16ClNOS — CID 66391204

IUPACN-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylsulfanylaniline
SMILESCSc1ccc(NCC2Cc3cc(Cl)ccc3O2)cc1
InChIInChI=1S/C16H16ClNOS/c1-20-15-5-3-13(4-6-15)18-10-14-9-11-8-12(17)2-7-16(11)19-14/h2-8,14,18H,9-10H2,1H3
InChIKeyHXTLXAYATUZIKU-UHFFFAOYSA-N
MW305.83 g/mol
LogP4.48
Rot. Bonds4

About N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylsulfanylaniline

N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylsulfanylaniline (PubChem CID 66391204) has the molecular formula C16H16ClNOS and a molecular weight of 305.83 g/mol. Its IUPAC name is N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylsulfanylaniline.

Molecular Properties

Compound NameN-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylsulfanylaniline
PubChem CID66391204
Molecular FormulaC16H16ClNOS
Molecular Weight305.83 g/mol
Exact Mass305.06
IUPAC NameN-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylsulfanylaniline
SMILESCSc1ccc(NCC2Cc3cc(Cl)ccc3O2)cc1
InChIInChI=1S/C16H16ClNOS/c1-20-15-5-3-13(4-6-15)18-10-14-9-11-8-12(17)2-7-16(11)19-14/h2-8,14,18H,9-10H2,1H3
InChIKeyHXTLXAYATUZIKU-UHFFFAOYSA-N
XLogP4.48
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylsulfanylaniline?
The IUPAC name of N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylsulfanylaniline (CID 66391204) is N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylsulfanylaniline.
What is the SMILES notation for N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylsulfanylaniline?
The canonical SMILES for N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylsulfanylaniline is CSc1ccc(NCC2Cc3cc(Cl)ccc3O2)cc1.
What is the InChIKey of N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylsulfanylaniline?
The InChIKey is HXTLXAYATUZIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNOS/c1-20-15-5-3-13(4-6-15)18-10-14-9-11-8-12(17)2-7-16(11)19-14/h2-8,14,18H,9-10H2,1H3.
What are the key properties of N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylsulfanylaniline?
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylsulfanylaniline has a molecular weight of 305.83 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylsulfanylaniline is sourced from PubChem (CID 66391204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).