2-chloro-4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)aniline

C15H14ClNOS — CID 79149379

IUPAC2-chloro-4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)aniline
SMILESNc1ccc(SCC2Cc3ccccc3O2)cc1Cl
InChIInChI=1S/C15H14ClNOS/c16-13-8-12(5-6-14(13)17)19-9-11-7-10-3-1-2-4-15(10)18-11/h1-6,8,11H,7,9,17H2
InChIKeyVPJNVSXMCRSNEE-UHFFFAOYSA-N
MW291.80 g/mol
LogP4.02
Rot. Bonds3

About 2-chloro-4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)aniline

2-chloro-4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)aniline (PubChem CID 79149379) has the molecular formula C15H14ClNOS and a molecular weight of 291.80 g/mol. Its IUPAC name is 2-chloro-4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)aniline.

Molecular Properties

Compound Name2-chloro-4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)aniline
PubChem CID79149379
Molecular FormulaC15H14ClNOS
Molecular Weight291.80 g/mol
Exact Mass291.05
IUPAC Name2-chloro-4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)aniline
SMILESNc1ccc(SCC2Cc3ccccc3O2)cc1Cl
InChIInChI=1S/C15H14ClNOS/c16-13-8-12(5-6-14(13)17)19-9-11-7-10-3-1-2-4-15(10)18-11/h1-6,8,11H,7,9,17H2
InChIKeyVPJNVSXMCRSNEE-UHFFFAOYSA-N
XLogP4.02
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.80
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)phenyl]ethanol
CID 66365412
3-bromo-4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)aniline
CID 82841024
N-[[3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)phenyl]methyl]ethanamine
CID 66365411
2-(methylsulfanylmethyl)-2,3-dihydro-1-benzofuran
CID 12872573
2-chloro-4-(morpholin-2-ylmethylsulfanyl)aniline
CID 79149301
2-amino-5-chloro-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)benzamide
CID 61140365
5-fluoro-2-(phenylsulfanylmethyl)-2,3-dihydro-1-benzofuran
CID 147180543
3-chloro-4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline
CID 66360029
2-chloro-1-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)benzene-1,4-diamine
CID 62232831
2-(2-chloroethyl)-2,3-dihydro-1-benzofuran
CID 141218488
5-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-amine
CID 66364362
4-chloro-1-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)benzene-1,2-diamine
CID 62233370

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)aniline?
The IUPAC name of 2-chloro-4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)aniline (CID 79149379) is 2-chloro-4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)aniline.
What is the SMILES notation for 2-chloro-4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)aniline?
The canonical SMILES for 2-chloro-4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)aniline is Nc1ccc(SCC2Cc3ccccc3O2)cc1Cl.
What is the InChIKey of 2-chloro-4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)aniline?
The InChIKey is VPJNVSXMCRSNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNOS/c16-13-8-12(5-6-14(13)17)19-9-11-7-10-3-1-2-4-15(10)18-11/h1-6,8,11H,7,9,17H2.
What are the key properties of 2-chloro-4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)aniline?
2-chloro-4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)aniline has a molecular weight of 291.80 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)aniline is sourced from PubChem (CID 79149379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).