3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butan-1-amine

C14H21NOS — CID 66362723

IUPAC3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butan-1-amine
SMILESCc1ccc2c(c1)CC(CSC(C)CCN)O2
InChIInChI=1S/C14H21NOS/c1-10-3-4-14-12(7-10)8-13(16-14)9-17-11(2)5-6-15/h3-4,7,11,13H,5-6,8-9,15H2,1-2H3
InChIKeyUJSGKTPGCBJNQT-UHFFFAOYSA-N
MW251.39 g/mol
LogP2.77
Rot. Bonds5

About 3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butan-1-amine

3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butan-1-amine (PubChem CID 66362723) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is 3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butan-1-amine.

Molecular Properties

Compound Name3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butan-1-amine
PubChem CID66362723
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butan-1-amine
SMILESCc1ccc2c(c1)CC(CSC(C)CCN)O2
InChIInChI=1S/C14H21NOS/c1-10-3-4-14-12(7-10)8-13(16-14)9-17-11(2)5-6-15/h3-4,7,11,13H,5-6,8-9,15H2,1-2H3
InChIKeyUJSGKTPGCBJNQT-UHFFFAOYSA-N
XLogP2.77
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butan-1-amine with MolForge

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Related Compounds

3-N-methyl-3-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]butane-1,3-diamine
CID 66361714
2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyrimidine-4,6-diamine
CID 66360414
2-methyl-6-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline
CID 79146573
2-(3-chloro-4-methylpentyl)-5-methyl-2,3-dihydro-1-benzofuran
CID 66361236
N'-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]propane-1,3-diamine
CID 66360006
4-methyl-1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)pentan-2-amine
CID 66394102
1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]azetidin-3-amine
CID 66360837
2-methyl-4-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)butan-1-ol
CID 66391376
4-bromo-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline
CID 79533799
3-chloro-4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline
CID 66360029
4-fluoro-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline
CID 79148989
(2R)-2-(methoxymethyl)-5-methyl-2,3-dihydro-1-benzofuran
CID 58740913

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butan-1-amine?
The IUPAC name of 3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butan-1-amine (CID 66362723) is 3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butan-1-amine.
What is the SMILES notation for 3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butan-1-amine?
The canonical SMILES for 3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butan-1-amine is Cc1ccc2c(c1)CC(CSC(C)CCN)O2.
What is the InChIKey of 3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butan-1-amine?
The InChIKey is UJSGKTPGCBJNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-10-3-4-14-12(7-10)8-13(16-14)9-17-11(2)5-6-15/h3-4,7,11,13H,5-6,8-9,15H2,1-2H3.
What are the key properties of 3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butan-1-amine?
3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butan-1-amine has a molecular weight of 251.39 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butan-1-amine is sourced from PubChem (CID 66362723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).