2-(5-methyl-4,5-dihydro-1,3-thiazol-4-yl)ethyl 4-methylbenzenesulfinate

C13H17NO2S2 — CID 143623025

IUPAC2-(5-methyl-4,5-dihydro-1,3-thiazol-4-yl)ethyl 4-methylbenzenesulfinate
SMILESCc1ccc(S(=O)OCCC2N=CSC2C)cc1
InChIInChI=1S/C13H17NO2S2/c1-10-3-5-12(6-4-10)18(15)16-8-7-13-11(2)17-9-14-13/h3-6,9,11,13H,7-8H2,1-2H3
InChIKeySCRGNYIVOVRIED-UHFFFAOYSA-N
MW283.42 g/mol
LogP2.96
Rot. Bonds5

About 2-(5-methyl-4,5-dihydro-1,3-thiazol-4-yl)ethyl 4-methylbenzenesulfinate

2-(5-methyl-4,5-dihydro-1,3-thiazol-4-yl)ethyl 4-methylbenzenesulfinate (PubChem CID 143623025) has the molecular formula C13H17NO2S2 and a molecular weight of 283.42 g/mol. Its IUPAC name is 2-(5-methyl-4,5-dihydro-1,3-thiazol-4-yl)ethyl 4-methylbenzenesulfinate.

Molecular Properties

Compound Name2-(5-methyl-4,5-dihydro-1,3-thiazol-4-yl)ethyl 4-methylbenzenesulfinate
PubChem CID143623025
Molecular FormulaC13H17NO2S2
Molecular Weight283.42 g/mol
Exact Mass283.07
IUPAC Name2-(5-methyl-4,5-dihydro-1,3-thiazol-4-yl)ethyl 4-methylbenzenesulfinate
SMILESCc1ccc(S(=O)OCCC2N=CSC2C)cc1
InChIInChI=1S/C13H17NO2S2/c1-10-3-5-12(6-4-10)18(15)16-8-7-13-11(2)17-9-14-13/h3-6,9,11,13H,7-8H2,1-2H3
InChIKeySCRGNYIVOVRIED-UHFFFAOYSA-N
XLogP2.96
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(4R)-2-ethylsulfanyl-4,5-dihydro-1,3-thiazol-4-yl]methyl 4-methylbenzenesulfonate
CID 139247957
[(4R)-2-butylsulfanyl-4,5-dihydro-1,3-thiazol-4-yl]methyl 4-methylbenzenesulfonate
CID 139247958
[(4R)-2-benzylsulfanyl-4,5-dihydro-1,3-thiazol-4-yl]methyl 4-methylbenzenesulfonate
CID 139247959
(3,3-Dimethyl-1,3-thiazolidin-3-ium-4-yl)methyl 4-methylbenzenesulfonate
CID 57204412
[(4R)-3,3-dimethyl-1,3-thiazolidin-3-ium-4-yl]methyl 4-methylbenzenesulfonate
CID 88467853
3-Butyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium;4-methylbenzenesulfonate
CID 88682630
(2-Amino-4,5-dihydro-1,3-thiazol-4-yl)methyl 4-methylbenzenesulfonate
CID 141047243
ethane;2-(5-methyl-4,5-dihydro-1,3-thiazol-4-yl)ethyl 4-methylbenzenesulfinate;N-methylmethanamine
CID 143623024
Ethyl 4-methylbenzenesulfonate;2-methyl-4,5-dihydro-1,3-thiazole
CID 160071894
3-(4-Isocyanobutylsulfanyl)propyl 4-methylbenzenesulfonate
CID 166056747
4,5-Dihydro-1,3-thiazol-2-yl 4-methylbenzenesulfonate
CID 174378086
3-(4,5-Dihydro-1,3-thiazol-2-yl)nonyl 4-methylbenzenesulfonate
CID 174589104

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-4,5-dihydro-1,3-thiazol-4-yl)ethyl 4-methylbenzenesulfinate?
The IUPAC name of 2-(5-methyl-4,5-dihydro-1,3-thiazol-4-yl)ethyl 4-methylbenzenesulfinate (CID 143623025) is 2-(5-methyl-4,5-dihydro-1,3-thiazol-4-yl)ethyl 4-methylbenzenesulfinate.
What is the SMILES notation for 2-(5-methyl-4,5-dihydro-1,3-thiazol-4-yl)ethyl 4-methylbenzenesulfinate?
The canonical SMILES for 2-(5-methyl-4,5-dihydro-1,3-thiazol-4-yl)ethyl 4-methylbenzenesulfinate is Cc1ccc(S(=O)OCCC2N=CSC2C)cc1.
What is the InChIKey of 2-(5-methyl-4,5-dihydro-1,3-thiazol-4-yl)ethyl 4-methylbenzenesulfinate?
The InChIKey is SCRGNYIVOVRIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S2/c1-10-3-5-12(6-4-10)18(15)16-8-7-13-11(2)17-9-14-13/h3-6,9,11,13H,7-8H2,1-2H3.
What are the key properties of 2-(5-methyl-4,5-dihydro-1,3-thiazol-4-yl)ethyl 4-methylbenzenesulfinate?
2-(5-methyl-4,5-dihydro-1,3-thiazol-4-yl)ethyl 4-methylbenzenesulfinate has a molecular weight of 283.42 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-4,5-dihydro-1,3-thiazol-4-yl)ethyl 4-methylbenzenesulfinate is sourced from PubChem (CID 143623025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).