N-ethyl-1-[(4-methylphenyl)sulfonylsulfanylmethyl]cyclopropan-1-amine;hydrochloride

C13H20ClNO2S2 — CID 90302746

IUPACN-ethyl-1-[(4-methylphenyl)sulfonylsulfanylmethyl]cyclopropan-1-amine;hydrochloride
SMILESCCNC1(CSS(=O)(=O)c2ccc(C)cc2)CC1.Cl
InChIInChI=1S/C13H19NO2S2.ClH/c1-3-14-13(8-9-13)10-17-18(15,16)12-6-4-11(2)5-7-12;/h4-7,14H,3,8-10H2,1-2H3;1H
InChIKeyYBNVVOXEHOBDPL-UHFFFAOYSA-N
MW321.89 g/mol
LogP2.98
Rot. Bonds6

About N-ethyl-1-[(4-methylphenyl)sulfonylsulfanylmethyl]cyclopropan-1-amine;hydrochloride

N-ethyl-1-[(4-methylphenyl)sulfonylsulfanylmethyl]cyclopropan-1-amine;hydrochloride (PubChem CID 90302746) has the molecular formula C13H20ClNO2S2 and a molecular weight of 321.89 g/mol. Its IUPAC name is N-ethyl-1-[(4-methylphenyl)sulfonylsulfanylmethyl]cyclopropan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-ethyl-1-[(4-methylphenyl)sulfonylsulfanylmethyl]cyclopropan-1-amine;hydrochloride
PubChem CID90302746
Molecular FormulaC13H20ClNO2S2
Molecular Weight321.89 g/mol
Exact Mass321.06
IUPAC NameN-ethyl-1-[(4-methylphenyl)sulfonylsulfanylmethyl]cyclopropan-1-amine;hydrochloride
SMILESCCNC1(CSS(=O)(=O)c2ccc(C)cc2)CC1.Cl
InChIInChI=1S/C13H19NO2S2.ClH/c1-3-14-13(8-9-13)10-17-18(15,16)12-6-4-11(2)5-7-12;/h4-7,14H,3,8-10H2,1-2H3;1H
InChIKeyYBNVVOXEHOBDPL-UHFFFAOYSA-N
XLogP2.98
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.89
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-[(E)-4-(4-methylphenyl)sulfonylsulfanylbut-2-enyl]sulfanylsulfonylbenzene
CID 5351357
3-(4-methylphenyl)sulfonylsulfanylpropan-1-amine;hydrochloride
CID 156897308
1-heptylsulfanylsulfonyl-4-methylbenzene
CID 11335169
tert-butyl N-methyl-N-[1-[(4-methylphenyl)sulfonylsulfanylmethyl]cyclopropyl]carbamate
CID 90306719
[(1S,2R,4R)-7,7-dimethyl-1-[(4-methylphenyl)sulfonylsulfanylmethyl]-2-bicyclo[2.2.1]heptanyl] acetate
CID 10915941
N-ethyl-4-(4-methylphenyl)sulfonylpentan-2-amine
CID 64703972
N-ethyl-3-(4-methylphenyl)sulfonylsulfanyl-N-propan-2-ylpropan-1-amine
CID 67606220
(1-ethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 87058706
N-[[1-(aminomethyl)cyclopropyl]methyl]-4-methylbenzenesulfonamide
CID 113313712
1-chloro-2-[(4-methylphenyl)sulfonylsulfanylmethyl]benzene
CID 23464236
ethane;1-ethylsulfonyl-4-methylbenzene
CID 142583091
[2,2,6-tris[(4-methylphenyl)sulfonyloxymethyl]spiro[3.3]heptan-6-yl]methyl 4-methylbenzenesulfonate
CID 15738861

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[(4-methylphenyl)sulfonylsulfanylmethyl]cyclopropan-1-amine;hydrochloride?
The IUPAC name of N-ethyl-1-[(4-methylphenyl)sulfonylsulfanylmethyl]cyclopropan-1-amine;hydrochloride (CID 90302746) is N-ethyl-1-[(4-methylphenyl)sulfonylsulfanylmethyl]cyclopropan-1-amine;hydrochloride.
What is the SMILES notation for N-ethyl-1-[(4-methylphenyl)sulfonylsulfanylmethyl]cyclopropan-1-amine;hydrochloride?
The canonical SMILES for N-ethyl-1-[(4-methylphenyl)sulfonylsulfanylmethyl]cyclopropan-1-amine;hydrochloride is CCNC1(CSS(=O)(=O)c2ccc(C)cc2)CC1.Cl.
What is the InChIKey of N-ethyl-1-[(4-methylphenyl)sulfonylsulfanylmethyl]cyclopropan-1-amine;hydrochloride?
The InChIKey is YBNVVOXEHOBDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S2.ClH/c1-3-14-13(8-9-13)10-17-18(15,16)12-6-4-11(2)5-7-12;/h4-7,14H,3,8-10H2,1-2H3;1H.
What are the key properties of N-ethyl-1-[(4-methylphenyl)sulfonylsulfanylmethyl]cyclopropan-1-amine;hydrochloride?
N-ethyl-1-[(4-methylphenyl)sulfonylsulfanylmethyl]cyclopropan-1-amine;hydrochloride has a molecular weight of 321.89 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[(4-methylphenyl)sulfonylsulfanylmethyl]cyclopropan-1-amine;hydrochloride is sourced from PubChem (CID 90302746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).