1-[[3-chloro-4,5-bis(methylsulfanyl)phenyl]methyl]cyclopropan-1-amine

C12H16ClNS2 — CID 117437299

IUPAC1-[[3-chloro-4,5-bis(methylsulfanyl)phenyl]methyl]cyclopropan-1-amine
SMILESCSc1cc(CC2(N)CC2)cc(Cl)c1SC
InChIInChI=1S/C12H16ClNS2/c1-15-10-6-8(7-12(14)3-4-12)5-9(13)11(10)16-2/h5-6H,3-4,7,14H2,1-2H3
InChIKeyDGVUVBTZHHSYKV-UHFFFAOYSA-N
MW273.85 g/mol
LogP3.82
Rot. Bonds4

About 1-[[3-chloro-4,5-bis(methylsulfanyl)phenyl]methyl]cyclopropan-1-amine

1-[[3-chloro-4,5-bis(methylsulfanyl)phenyl]methyl]cyclopropan-1-amine (PubChem CID 117437299) has the molecular formula C12H16ClNS2 and a molecular weight of 273.85 g/mol. Its IUPAC name is 1-[[3-chloro-4,5-bis(methylsulfanyl)phenyl]methyl]cyclopropan-1-amine.

Molecular Properties

Compound Name1-[[3-chloro-4,5-bis(methylsulfanyl)phenyl]methyl]cyclopropan-1-amine
PubChem CID117437299
Molecular FormulaC12H16ClNS2
Molecular Weight273.85 g/mol
Exact Mass273.04
IUPAC Name1-[[3-chloro-4,5-bis(methylsulfanyl)phenyl]methyl]cyclopropan-1-amine
SMILESCSc1cc(CC2(N)CC2)cc(Cl)c1SC
InChIInChI=1S/C12H16ClNS2/c1-15-10-6-8(7-12(14)3-4-12)5-9(13)11(10)16-2/h5-6H,3-4,7,14H2,1-2H3
InChIKeyDGVUVBTZHHSYKV-UHFFFAOYSA-N
XLogP3.82
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.85
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[[3-chloro-4,5-bis(methylsulfanyl)phenyl]methyl]cyclopropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-4,5-bis(methylsulfanyl)phenyl]methyl]cyclopropan-1-amine?
The IUPAC name of 1-[[3-chloro-4,5-bis(methylsulfanyl)phenyl]methyl]cyclopropan-1-amine (CID 117437299) is 1-[[3-chloro-4,5-bis(methylsulfanyl)phenyl]methyl]cyclopropan-1-amine.
What is the SMILES notation for 1-[[3-chloro-4,5-bis(methylsulfanyl)phenyl]methyl]cyclopropan-1-amine?
The canonical SMILES for 1-[[3-chloro-4,5-bis(methylsulfanyl)phenyl]methyl]cyclopropan-1-amine is CSc1cc(CC2(N)CC2)cc(Cl)c1SC.
What is the InChIKey of 1-[[3-chloro-4,5-bis(methylsulfanyl)phenyl]methyl]cyclopropan-1-amine?
The InChIKey is DGVUVBTZHHSYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNS2/c1-15-10-6-8(7-12(14)3-4-12)5-9(13)11(10)16-2/h5-6H,3-4,7,14H2,1-2H3.
What are the key properties of 1-[[3-chloro-4,5-bis(methylsulfanyl)phenyl]methyl]cyclopropan-1-amine?
1-[[3-chloro-4,5-bis(methylsulfanyl)phenyl]methyl]cyclopropan-1-amine has a molecular weight of 273.85 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-chloro-4,5-bis(methylsulfanyl)phenyl]methyl]cyclopropan-1-amine is sourced from PubChem (CID 117437299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).