ethane;2-(5-methyl-4,5-dihydro-1,3-thiazol-4-yl)ethyl 4-methylbenzenesulfinate;N-methylmethanamine

C17H30N2O2S2 — CID 143623024

IUPACethane;2-(5-methyl-4,5-dihydro-1,3-thiazol-4-yl)ethyl 4-methylbenzenesulfinate;N-methylmethanamine
SMILESCC.CNC.Cc1ccc(S(=O)OCCC2N=CSC2C)cc1
InChIInChI=1S/C13H17NO2S2.C2H7N.C2H6/c1-10-3-5-12(6-4-10)18(15)16-8-7-13-11(2)17-9-14-13;1-3-2;1-2/h3-6,9,11,13H,7-8H2,1-2H3;3H,1-2H3;1-2H3
InChIKeyKVKQMEVRXOKNAK-UHFFFAOYSA-N
MW358.57 g/mol
LogP3.82
Rot. Bonds5

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

ethane;2-(5-methyl-4,5-dihydro-1,3-thiazol-4-yl)ethyl 4-methylbenzenesulfinate;N-methylmethanamine (PubChem CID 143623024) has the molecular formula C17H30N2O2S2 and a molecular weight of 358.57 g/mol. Its IUPAC name is ethane;2-(5-methyl-4,5-dihydro-1,3-thiazol-4-yl)ethyl 4-methylbenzenesulfinate;N-methylmethanamine.

Molecular Properties

Compound Nameethane;2-(5-methyl-4,5-dihydro-1,3-thiazol-4-yl)ethyl 4-methylbenzenesulfinate;N-methylmethanamine
PubChem CID143623024
Molecular FormulaC17H30N2O2S2
Molecular Weight358.57 g/mol
Exact Mass358.17
IUPAC Nameethane;2-(5-methyl-4,5-dihydro-1,3-thiazol-4-yl)ethyl 4-methylbenzenesulfinate;N-methylmethanamine
SMILESCC.CNC.Cc1ccc(S(=O)OCCC2N=CSC2C)cc1
InChIInChI=1S/C13H17NO2S2.C2H7N.C2H6/c1-10-3-5-12(6-4-10)18(15)16-8-7-13-11(2)17-9-14-13;1-3-2;1-2/h3-6,9,11,13H,7-8H2,1-2H3;3H,1-2H3;1-2H3
InChIKeyKVKQMEVRXOKNAK-UHFFFAOYSA-N
XLogP3.82
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.57
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethane;2-(5-methyl-4,5-dihydro-1,3-thiazol-4-yl)ethyl 4-methylbenzenesulfinate;N-methylmethanamine with MolForge

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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
(2-Amino-4,5-dihydro-1,3-thiazol-4-yl)methyl 4-methylbenzenesulfonate
CID 141047243
2-(5-Methyl-4,5-dihydro-1,3-thiazol-4-yl)ethyl 4-methylbenzenesulfinate
CID 143623025

Frequently Asked Questions

What is the IUPAC name of ethane;2-(5-methyl-4,5-dihydro-1,3-thiazol-4-yl)ethyl 4-methylbenzenesulfinate;N-methylmethanamine?
The IUPAC name of ethane;2-(5-methyl-4,5-dihydro-1,3-thiazol-4-yl)ethyl 4-methylbenzenesulfinate;N-methylmethanamine (CID 143623024) is ethane;2-(5-methyl-4,5-dihydro-1,3-thiazol-4-yl)ethyl 4-methylbenzenesulfinate;N-methylmethanamine.
What is the SMILES notation for ethane;2-(5-methyl-4,5-dihydro-1,3-thiazol-4-yl)ethyl 4-methylbenzenesulfinate;N-methylmethanamine?
The canonical SMILES for ethane;2-(5-methyl-4,5-dihydro-1,3-thiazol-4-yl)ethyl 4-methylbenzenesulfinate;N-methylmethanamine is CC.CNC.Cc1ccc(S(=O)OCCC2N=CSC2C)cc1.
What is the InChIKey of ethane;2-(5-methyl-4,5-dihydro-1,3-thiazol-4-yl)ethyl 4-methylbenzenesulfinate;N-methylmethanamine?
The InChIKey is KVKQMEVRXOKNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S2.C2H7N.C2H6/c1-10-3-5-12(6-4-10)18(15)16-8-7-13-11(2)17-9-14-13;1-3-2;1-2/h3-6,9,11,13H,7-8H2,1-2H3;3H,1-2H3;1-2H3.
What are the key properties of ethane;2-(5-methyl-4,5-dihydro-1,3-thiazol-4-yl)ethyl 4-methylbenzenesulfinate;N-methylmethanamine?
ethane;2-(5-methyl-4,5-dihydro-1,3-thiazol-4-yl)ethyl 4-methylbenzenesulfinate;N-methylmethanamine has a molecular weight of 358.57 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(5-methyl-4,5-dihydro-1,3-thiazol-4-yl)ethyl 4-methylbenzenesulfinate;N-methylmethanamine is sourced from PubChem (CID 143623024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).