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

C16H16ClNOS — CID 66360029

IUPAC3-chloro-4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline
SMILESCc1ccc2c(c1)CC(CSc1ccc(N)cc1Cl)O2
InChIInChI=1S/C16H16ClNOS/c1-10-2-4-15-11(6-10)7-13(19-15)9-20-16-5-3-12(18)8-14(16)17/h2-6,8,13H,7,9,18H2,1H3
InChIKeySLCWXAKRFQOXFL-UHFFFAOYSA-N
MW305.83 g/mol
LogP4.33
Rot. Bonds3

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

3-chloro-4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline (PubChem CID 66360029) has the molecular formula C16H16ClNOS and a molecular weight of 305.83 g/mol. Its IUPAC name is 3-chloro-4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-chloro-4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline
PubChem CID66360029
Molecular FormulaC16H16ClNOS
Molecular Weight305.83 g/mol
Exact Mass305.06
IUPAC Name3-chloro-4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline
SMILESCc1ccc2c(c1)CC(CSc1ccc(N)cc1Cl)O2
InChIInChI=1S/C16H16ClNOS/c1-10-2-4-15-11(6-10)7-13(19-15)9-20-16-5-3-12(18)8-14(16)17/h2-6,8,13H,7,9,18H2,1H3
InChIKeySLCWXAKRFQOXFL-UHFFFAOYSA-N
XLogP4.33
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 ≤ 54.33
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

2-methyl-6-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline
CID 79146573
6-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyridin-3-amine
CID 66361759
4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-3-methylaniline
CID 66362969
2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyrimidine-4,6-diamine
CID 66360414
4-fluoro-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline
CID 79148989
4-bromo-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline
CID 79533799
4-chloro-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methoxy]aniline
CID 66362667
3-fluoro-5-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline
CID 66361379
2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-4-methylaniline
CID 79142409
3-bromo-4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)aniline
CID 82841024
3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butan-1-amine
CID 66362723
4-chloro-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrazol-3-amine
CID 66361747

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline?
The IUPAC name of 3-chloro-4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline (CID 66360029) is 3-chloro-4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline.
What is the SMILES notation for 3-chloro-4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline?
The canonical SMILES for 3-chloro-4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline is Cc1ccc2c(c1)CC(CSc1ccc(N)cc1Cl)O2.
What is the InChIKey of 3-chloro-4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline?
The InChIKey is SLCWXAKRFQOXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNOS/c1-10-2-4-15-11(6-10)7-13(19-15)9-20-16-5-3-12(18)8-14(16)17/h2-6,8,13H,7,9,18H2,1H3.
What are the key properties of 3-chloro-4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline?
3-chloro-4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline has a molecular weight of 305.83 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline is sourced from PubChem (CID 66360029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).