(2-ethylsulfanylimidazolidin-2-yl) 4-methylbenzenesulfonate

C12H18N2O3S2 — CID 101247211

IUPAC(2-ethylsulfanylimidazolidin-2-yl) 4-methylbenzenesulfonate
SMILESCCSC1(OS(=O)(=O)c2ccc(C)cc2)NCCN1
InChIInChI=1S/C12H18N2O3S2/c1-3-18-12(13-8-9-14-12)17-19(15,16)11-6-4-10(2)5-7-11/h4-7,13-14H,3,8-9H2,1-2H3
InChIKeyDQHKVJJHUUIWSU-UHFFFAOYSA-N
MW302.42 g/mol
LogP1.26
Rot. Bonds5

About (2-ethylsulfanylimidazolidin-2-yl) 4-methylbenzenesulfonate

(2-ethylsulfanylimidazolidin-2-yl) 4-methylbenzenesulfonate (PubChem CID 101247211) has the molecular formula C12H18N2O3S2 and a molecular weight of 302.42 g/mol. Its IUPAC name is (2-ethylsulfanylimidazolidin-2-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-ethylsulfanylimidazolidin-2-yl) 4-methylbenzenesulfonate
PubChem CID101247211
Molecular FormulaC12H18N2O3S2
Molecular Weight302.42 g/mol
Exact Mass302.08
IUPAC Name(2-ethylsulfanylimidazolidin-2-yl) 4-methylbenzenesulfonate
SMILESCCSC1(OS(=O)(=O)c2ccc(C)cc2)NCCN1
InChIInChI=1S/C12H18N2O3S2/c1-3-18-12(13-8-9-14-12)17-19(15,16)11-6-4-10(2)5-7-11/h4-7,13-14H,3,8-9H2,1-2H3
InChIKeyDQHKVJJHUUIWSU-UHFFFAOYSA-N
XLogP1.26
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methanol;(4-methyl-1-bicyclo[2.2.2]octanyl) 4-methylbenzenesulfonate
CID 21392681
[1,1,4,4-tetradeuterio-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate
CID 10787307
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
ethyl 4-methylbenzenesulfonate;methyl 4-methylbenzenesulfonate
CID 159715992
(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) 4-methylbenzenesulfonate
CID 87625142
[1-(2-hydroxyethyl)cyclobutyl] 4-methylbenzenesulfonate
CID 125470094
[3,3-bis(ethylsulfanyl)-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 24812666
(4-fluoropiperidin-4-yl)methyl 4-methylbenzenesulfonate
CID 135152125
[(2R)-azetidin-2-yl]methyl 4-methylbenzenesulfonate
CID 174643912
adamantane;ethyl 4-methylbenzenesulfonate
CID 175411135
2-methylprop-2-enyl 4-methylbenzenesulfonate
CID 10955266
(1-ethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 87058706

Frequently Asked Questions

What is the IUPAC name of (2-ethylsulfanylimidazolidin-2-yl) 4-methylbenzenesulfonate?
The IUPAC name of (2-ethylsulfanylimidazolidin-2-yl) 4-methylbenzenesulfonate (CID 101247211) is (2-ethylsulfanylimidazolidin-2-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2-ethylsulfanylimidazolidin-2-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (2-ethylsulfanylimidazolidin-2-yl) 4-methylbenzenesulfonate is CCSC1(OS(=O)(=O)c2ccc(C)cc2)NCCN1.
What is the InChIKey of (2-ethylsulfanylimidazolidin-2-yl) 4-methylbenzenesulfonate?
The InChIKey is DQHKVJJHUUIWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S2/c1-3-18-12(13-8-9-14-12)17-19(15,16)11-6-4-10(2)5-7-11/h4-7,13-14H,3,8-9H2,1-2H3.
What are the key properties of (2-ethylsulfanylimidazolidin-2-yl) 4-methylbenzenesulfonate?
(2-ethylsulfanylimidazolidin-2-yl) 4-methylbenzenesulfonate has a molecular weight of 302.42 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylsulfanylimidazolidin-2-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 101247211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).