1-[5-chloro-2-(furan-2-ylmethylsulfanyl)phenyl]butan-2-amine

C15H18ClNOS — CID 114866131

IUPAC1-[5-chloro-2-(furan-2-ylmethylsulfanyl)phenyl]butan-2-amine
SMILESCCC(N)Cc1cc(Cl)ccc1SCc1ccco1
InChIInChI=1S/C15H18ClNOS/c1-2-13(17)9-11-8-12(16)5-6-15(11)19-10-14-4-3-7-18-14/h3-8,13H,2,9-10,17H2,1H3
InChIKeyIZTCOJMBUWJFLA-UHFFFAOYSA-N
MW295.84 g/mol
LogP4.51
Rot. Bonds6

About 1-[5-chloro-2-(furan-2-ylmethylsulfanyl)phenyl]butan-2-amine

1-[5-chloro-2-(furan-2-ylmethylsulfanyl)phenyl]butan-2-amine (PubChem CID 114866131) has the molecular formula C15H18ClNOS and a molecular weight of 295.84 g/mol. Its IUPAC name is 1-[5-chloro-2-(furan-2-ylmethylsulfanyl)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[5-chloro-2-(furan-2-ylmethylsulfanyl)phenyl]butan-2-amine
PubChem CID114866131
Molecular FormulaC15H18ClNOS
Molecular Weight295.84 g/mol
Exact Mass295.08
IUPAC Name1-[5-chloro-2-(furan-2-ylmethylsulfanyl)phenyl]butan-2-amine
SMILESCCC(N)Cc1cc(Cl)ccc1SCc1ccco1
InChIInChI=1S/C15H18ClNOS/c1-2-13(17)9-11-8-12(16)5-6-15(11)19-10-14-4-3-7-18-14/h3-8,13H,2,9-10,17H2,1H3
InChIKeyIZTCOJMBUWJFLA-UHFFFAOYSA-N
XLogP4.51
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.84
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(furan-2-ylmethylsulfanyl)phenyl]butan-2-amine?
The IUPAC name of 1-[5-chloro-2-(furan-2-ylmethylsulfanyl)phenyl]butan-2-amine (CID 114866131) is 1-[5-chloro-2-(furan-2-ylmethylsulfanyl)phenyl]butan-2-amine.
What is the SMILES notation for 1-[5-chloro-2-(furan-2-ylmethylsulfanyl)phenyl]butan-2-amine?
The canonical SMILES for 1-[5-chloro-2-(furan-2-ylmethylsulfanyl)phenyl]butan-2-amine is CCC(N)Cc1cc(Cl)ccc1SCc1ccco1.
What is the InChIKey of 1-[5-chloro-2-(furan-2-ylmethylsulfanyl)phenyl]butan-2-amine?
The InChIKey is IZTCOJMBUWJFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNOS/c1-2-13(17)9-11-8-12(16)5-6-15(11)19-10-14-4-3-7-18-14/h3-8,13H,2,9-10,17H2,1H3.
What are the key properties of 1-[5-chloro-2-(furan-2-ylmethylsulfanyl)phenyl]butan-2-amine?
1-[5-chloro-2-(furan-2-ylmethylsulfanyl)phenyl]butan-2-amine has a molecular weight of 295.84 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(furan-2-ylmethylsulfanyl)phenyl]butan-2-amine is sourced from PubChem (CID 114866131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).