N-[[4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]cyclopropanamine

C13H19NO2S2 — CID 63805871

IUPACN-[[4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]cyclopropanamine
SMILESCS(=O)(=O)CCSc1ccc(CNC2CC2)cc1
InChIInChI=1S/C13H19NO2S2/c1-18(15,16)9-8-17-13-6-2-11(3-7-13)10-14-12-4-5-12/h2-3,6-7,12,14H,4-5,8-10H2,1H3
InChIKeyDCNWGSUXGASJPF-UHFFFAOYSA-N
MW285.43 g/mol
LogP2.08
Rot. Bonds7

About N-[[4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]cyclopropanamine

N-[[4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]cyclopropanamine (PubChem CID 63805871) has the molecular formula C13H19NO2S2 and a molecular weight of 285.43 g/mol. Its IUPAC name is N-[[4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]cyclopropanamine
PubChem CID63805871
Molecular FormulaC13H19NO2S2
Molecular Weight285.43 g/mol
Exact Mass285.09
IUPAC NameN-[[4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]cyclopropanamine
SMILESCS(=O)(=O)CCSc1ccc(CNC2CC2)cc1
InChIInChI=1S/C13H19NO2S2/c1-18(15,16)9-8-17-13-6-2-11(3-7-13)10-14-12-4-5-12/h2-3,6-7,12,14H,4-5,8-10H2,1H3
InChIKeyDCNWGSUXGASJPF-UHFFFAOYSA-N
XLogP2.08
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N-[[4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-2-amine
CID 63806927
3-[4-[(cyclopropylamino)methyl]phenyl]sulfanyl-N-methylpropanamide
CID 113384882
N-[[4-(3-ethylsulfanylpropylsulfanyl)phenyl]methyl]cyclopropanamine
CID 113474406
N-[[3-(2-ethylsulfonylethylsulfanyl)phenyl]methyl]cyclopropanamine
CID 66349069
N-[[4-(2-methylpropylsulfanyl)phenyl]methyl]cyclopropanamine
CID 63807786
N-[(4-hept-6-enylsulfanylphenyl)methyl]cyclopropanamine
CID 107010315
N-[(4-ethylsulfonylphenyl)methyl]cyclopropanamine
CID 71015787
N-cyclopropyl-4-[(cyclopropylamino)methyl]benzenesulfonamide
CID 60822263
3-[[4-[(cyclopropylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol
CID 114497079
N-[[4-(2-propylsulfonylethylsulfanyl)phenyl]methyl]ethanamine
CID 106731874
N-[(4-phenylsulfanylphenyl)methyl]cyclopropanamine
CID 63805737
N-[(4-propan-2-ylphenyl)methyl]cyclopropanamine
CID 4723387

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]cyclopropanamine (CID 63805871) is N-[[4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]cyclopropanamine is CS(=O)(=O)CCSc1ccc(CNC2CC2)cc1.
What is the InChIKey of N-[[4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]cyclopropanamine?
The InChIKey is DCNWGSUXGASJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S2/c1-18(15,16)9-8-17-13-6-2-11(3-7-13)10-14-12-4-5-12/h2-3,6-7,12,14H,4-5,8-10H2,1H3.
What are the key properties of N-[[4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]cyclopropanamine?
N-[[4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]cyclopropanamine has a molecular weight of 285.43 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 63805871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).