1-[1-[3-chloro-4,5-bis(methylsulfanyl)phenyl]cyclopropyl]ethanamine

C13H18ClNS2 — CID 117464541

IUPAC1-[1-[3-chloro-4,5-bis(methylsulfanyl)phenyl]cyclopropyl]ethanamine
SMILESCSc1cc(C2(C(C)N)CC2)cc(Cl)c1SC
InChIInChI=1S/C13H18ClNS2/c1-8(15)13(4-5-13)9-6-10(14)12(17-3)11(7-9)16-2/h6-8H,4-5,15H2,1-3H3
InChIKeyJEFKXSUWOMALTN-UHFFFAOYSA-N
MW287.88 g/mol
LogP4.16
Rot. Bonds4

About 1-[1-[3-chloro-4,5-bis(methylsulfanyl)phenyl]cyclopropyl]ethanamine

1-[1-[3-chloro-4,5-bis(methylsulfanyl)phenyl]cyclopropyl]ethanamine (PubChem CID 117464541) has the molecular formula C13H18ClNS2 and a molecular weight of 287.88 g/mol. Its IUPAC name is 1-[1-[3-chloro-4,5-bis(methylsulfanyl)phenyl]cyclopropyl]ethanamine.

Molecular Properties

Compound Name1-[1-[3-chloro-4,5-bis(methylsulfanyl)phenyl]cyclopropyl]ethanamine
PubChem CID117464541
Molecular FormulaC13H18ClNS2
Molecular Weight287.88 g/mol
Exact Mass287.06
IUPAC Name1-[1-[3-chloro-4,5-bis(methylsulfanyl)phenyl]cyclopropyl]ethanamine
SMILESCSc1cc(C2(C(C)N)CC2)cc(Cl)c1SC
InChIInChI=1S/C13H18ClNS2/c1-8(15)13(4-5-13)9-6-10(14)12(17-3)11(7-9)16-2/h6-8H,4-5,15H2,1-3H3
InChIKeyJEFKXSUWOMALTN-UHFFFAOYSA-N
XLogP4.16
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.88
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-chloro-4,5-bis(methylsulfanyl)phenyl]cyclopropyl]ethanamine?
The IUPAC name of 1-[1-[3-chloro-4,5-bis(methylsulfanyl)phenyl]cyclopropyl]ethanamine (CID 117464541) is 1-[1-[3-chloro-4,5-bis(methylsulfanyl)phenyl]cyclopropyl]ethanamine.
What is the SMILES notation for 1-[1-[3-chloro-4,5-bis(methylsulfanyl)phenyl]cyclopropyl]ethanamine?
The canonical SMILES for 1-[1-[3-chloro-4,5-bis(methylsulfanyl)phenyl]cyclopropyl]ethanamine is CSc1cc(C2(C(C)N)CC2)cc(Cl)c1SC.
What is the InChIKey of 1-[1-[3-chloro-4,5-bis(methylsulfanyl)phenyl]cyclopropyl]ethanamine?
The InChIKey is JEFKXSUWOMALTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNS2/c1-8(15)13(4-5-13)9-6-10(14)12(17-3)11(7-9)16-2/h6-8H,4-5,15H2,1-3H3.
What are the key properties of 1-[1-[3-chloro-4,5-bis(methylsulfanyl)phenyl]cyclopropyl]ethanamine?
1-[1-[3-chloro-4,5-bis(methylsulfanyl)phenyl]cyclopropyl]ethanamine has a molecular weight of 287.88 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-chloro-4,5-bis(methylsulfanyl)phenyl]cyclopropyl]ethanamine is sourced from PubChem (CID 117464541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).