[(4R)-2-butylsulfanyl-4,5-dihydro-1,3-thiazol-4-yl]methyl 4-methylbenzenesulfonate

C15H21NO3S3 — CID 139247958

IUPAC[(4R)-2-butylsulfanyl-4,5-dihydro-1,3-thiazol-4-yl]methyl 4-methylbenzenesulfonate
SMILESCCCCSC1=N[C@H](COS(=O)(=O)c2ccc(C)cc2)CS1
InChIInChI=1S/C15H21NO3S3/c1-3-4-9-20-15-16-13(11-21-15)10-19-22(17,18)14-7-5-12(2)6-8-14/h5-8,13H,3-4,9-11H2,1-2H3/t13-/m1/s1
InChIKeyOTEGDQGZYQRBQS-CYBMUJFWSA-N
MW359.54 g/mol
LogP3.71
Rot. Bonds7

About [(4R)-2-butylsulfanyl-4,5-dihydro-1,3-thiazol-4-yl]methyl 4-methylbenzenesulfonate

[(4R)-2-butylsulfanyl-4,5-dihydro-1,3-thiazol-4-yl]methyl 4-methylbenzenesulfonate (PubChem CID 139247958) has the molecular formula C15H21NO3S3 and a molecular weight of 359.54 g/mol. Its IUPAC name is [(4R)-2-butylsulfanyl-4,5-dihydro-1,3-thiazol-4-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(4R)-2-butylsulfanyl-4,5-dihydro-1,3-thiazol-4-yl]methyl 4-methylbenzenesulfonate
PubChem CID139247958
Molecular FormulaC15H21NO3S3
Molecular Weight359.54 g/mol
Exact Mass359.07
IUPAC Name[(4R)-2-butylsulfanyl-4,5-dihydro-1,3-thiazol-4-yl]methyl 4-methylbenzenesulfonate
SMILESCCCCSC1=N[C@H](COS(=O)(=O)c2ccc(C)cc2)CS1
InChIInChI=1S/C15H21NO3S3/c1-3-4-9-20-15-16-13(11-21-15)10-19-22(17,18)14-7-5-12(2)6-8-14/h5-8,13H,3-4,9-11H2,1-2H3/t13-/m1/s1
InChIKeyOTEGDQGZYQRBQS-CYBMUJFWSA-N
XLogP3.71
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.54
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(4R)-2-butylsulfanyl-4,5-dihydro-1,3-thiazol-4-yl]methyl 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(E)-2-(4-methylphenyl)sulfonylethenyl]sulfonylmethyl]-4,5-dihydro-1,3-oxazole
CID 46837862
Tosyloxazoline
CID 22170067
3-Ethyl-4,5-dihydro-2-methylthiazolium toluene-p-sulphonate
CID 44151715
(E)-N-(1-methoxyethyl)-1-(4-methylphenyl)sulfonylmethanimine
CID 135050895
[(4R)-2-ethylsulfanyl-4,5-dihydro-1,3-thiazol-4-yl]methyl 4-methylbenzenesulfonate
CID 139247957
[(4R)-2-benzylsulfanyl-4,5-dihydro-1,3-thiazol-4-yl]methyl 4-methylbenzenesulfonate
CID 139247959
3,3-Dimethyl-4(R)-hydroxymethyl-1,3-thiazolidinium p-toluenesulfonate
CID 15052249
3-(Methylthio)propyl 4-methylbenzenesulfonate
CID 15310998
(3,3-Dimethyl-1,3-thiazolidin-3-ium-4-yl)methanol;4-methylbenzenesulfonate
CID 19799084
2,3-Dimethyl-4,5-dihydro-1,3-thiazol-3-ium;4-methylbenzenesulfonate
CID 24321466
4-(4-Methylphenyl)sulfonyl-4,5-dihydrooxazole
CID 45358362
2-(3,4-dimethyl-2H-1,3-thiazol-5-yl)ethyl 4-methylbenzenesulfonate
CID 57150987

Frequently Asked Questions

What is the IUPAC name of [(4R)-2-butylsulfanyl-4,5-dihydro-1,3-thiazol-4-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(4R)-2-butylsulfanyl-4,5-dihydro-1,3-thiazol-4-yl]methyl 4-methylbenzenesulfonate (CID 139247958) is [(4R)-2-butylsulfanyl-4,5-dihydro-1,3-thiazol-4-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(4R)-2-butylsulfanyl-4,5-dihydro-1,3-thiazol-4-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(4R)-2-butylsulfanyl-4,5-dihydro-1,3-thiazol-4-yl]methyl 4-methylbenzenesulfonate is CCCCSC1=N[C@H](COS(=O)(=O)c2ccc(C)cc2)CS1.
What is the InChIKey of [(4R)-2-butylsulfanyl-4,5-dihydro-1,3-thiazol-4-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is OTEGDQGZYQRBQS-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H21NO3S3/c1-3-4-9-20-15-16-13(11-21-15)10-19-22(17,18)14-7-5-12(2)6-8-14/h5-8,13H,3-4,9-11H2,1-2H3/t13-/m1/s1.
What are the key properties of [(4R)-2-butylsulfanyl-4,5-dihydro-1,3-thiazol-4-yl]methyl 4-methylbenzenesulfonate?
[(4R)-2-butylsulfanyl-4,5-dihydro-1,3-thiazol-4-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 359.54 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-2-butylsulfanyl-4,5-dihydro-1,3-thiazol-4-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 139247958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).