1-[(2-hydroxysulfonothioyl-5-methylphenyl)methyl]-N-methylcyclopropan-1-amine;hydrochloride

C12H18ClNO2S2 — CID 90301197

IUPAC1-[(2-hydroxysulfonothioyl-5-methylphenyl)methyl]-N-methylcyclopropan-1-amine;hydrochloride
SMILESCNC1(Cc2cc(C)ccc2S(=O)(O)=S)CC1.Cl
InChIInChI=1S/C12H17NO2S2.ClH/c1-9-3-4-11(17(14,15)16)10(7-9)8-12(13-2)5-6-12;/h3-4,7,13H,5-6,8H2,1-2H3,(H,14,15,16);1H
InChIKeyUFLLTPBRLDWOEO-UHFFFAOYSA-N
MW307.87 g/mol
LogP2.29
Rot. Bonds4

About 1-[(2-hydroxysulfonothioyl-5-methylphenyl)methyl]-N-methylcyclopropan-1-amine;hydrochloride

1-[(2-hydroxysulfonothioyl-5-methylphenyl)methyl]-N-methylcyclopropan-1-amine;hydrochloride (PubChem CID 90301197) has the molecular formula C12H18ClNO2S2 and a molecular weight of 307.87 g/mol. Its IUPAC name is 1-[(2-hydroxysulfonothioyl-5-methylphenyl)methyl]-N-methylcyclopropan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-[(2-hydroxysulfonothioyl-5-methylphenyl)methyl]-N-methylcyclopropan-1-amine;hydrochloride
PubChem CID90301197
Molecular FormulaC12H18ClNO2S2
Molecular Weight307.87 g/mol
Exact Mass307.05
IUPAC Name1-[(2-hydroxysulfonothioyl-5-methylphenyl)methyl]-N-methylcyclopropan-1-amine;hydrochloride
SMILESCNC1(Cc2cc(C)ccc2S(=O)(O)=S)CC1.Cl
InChIInChI=1S/C12H17NO2S2.ClH/c1-9-3-4-11(17(14,15)16)10(7-9)8-12(13-2)5-6-12;/h3-4,7,13H,5-6,8H2,1-2H3,(H,14,15,16);1H
InChIKeyUFLLTPBRLDWOEO-UHFFFAOYSA-N
XLogP2.29
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.87
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1-cyanocyclopropyl)methyl]-4-methylbenzenesulfonic acid
CID 87411063
N-[1-(hydroxymethyl)cyclopropyl]-2,4-dimethylbenzenesulfonamide
CID 113351337
[4-methyl-2-[2-(5-methyl-2-oxidosulfonothioylphenyl)ethyl]phenyl]-oxido-oxo-sulfanylidene-λ6-sulfane
CID 21115364
2-[[4-ethenyl-4-hydroxy-1-[(5-methyl-2-sulfophenyl)methyl]cyclohexyl]methyl]-4-methylbenzenesulfonic acid
CID 172692128
N-[1-(hydroxymethyl)cyclopropyl]-2,5-dimethylbenzenesulfonamide
CID 115902945
2-(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 67168218
4-methyl-2-[1,1,2,2-tetradeuterio-2-(5-methyl-2-sulfophenyl)ethyl]benzenesulfonic acid
CID 175863440
2-(fluoromethyl)-4-methylbenzenesulfonic acid
CID 87154688
2-(2-formamidoethyl)-4-methylbenzenesulfonic acid
CID 88823138
2-[2-(methanesulfonamido)ethyl]-4-methylbenzenesulfonamide
CID 67901778
2-[(1-ethenyl-2-oxabicyclo[2.2.2]octan-4-yl)methyl]-4-methylbenzenesulfonic acid
CID 170316883
2-[(3S)-3-hydroxy-4-(5-methyl-2-sulfophenyl)butyl]-4-methylbenzenesulfonic acid
CID 118646437

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxysulfonothioyl-5-methylphenyl)methyl]-N-methylcyclopropan-1-amine;hydrochloride?
The IUPAC name of 1-[(2-hydroxysulfonothioyl-5-methylphenyl)methyl]-N-methylcyclopropan-1-amine;hydrochloride (CID 90301197) is 1-[(2-hydroxysulfonothioyl-5-methylphenyl)methyl]-N-methylcyclopropan-1-amine;hydrochloride.
What is the SMILES notation for 1-[(2-hydroxysulfonothioyl-5-methylphenyl)methyl]-N-methylcyclopropan-1-amine;hydrochloride?
The canonical SMILES for 1-[(2-hydroxysulfonothioyl-5-methylphenyl)methyl]-N-methylcyclopropan-1-amine;hydrochloride is CNC1(Cc2cc(C)ccc2S(=O)(O)=S)CC1.Cl.
What is the InChIKey of 1-[(2-hydroxysulfonothioyl-5-methylphenyl)methyl]-N-methylcyclopropan-1-amine;hydrochloride?
The InChIKey is UFLLTPBRLDWOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S2.ClH/c1-9-3-4-11(17(14,15)16)10(7-9)8-12(13-2)5-6-12;/h3-4,7,13H,5-6,8H2,1-2H3,(H,14,15,16);1H.
What are the key properties of 1-[(2-hydroxysulfonothioyl-5-methylphenyl)methyl]-N-methylcyclopropan-1-amine;hydrochloride?
1-[(2-hydroxysulfonothioyl-5-methylphenyl)methyl]-N-methylcyclopropan-1-amine;hydrochloride has a molecular weight of 307.87 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxysulfonothioyl-5-methylphenyl)methyl]-N-methylcyclopropan-1-amine;hydrochloride is sourced from PubChem (CID 90301197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).