2-benzylsulfanyl-4,4-dimethyl-5H-1,3-thiazole

C12H15NS2 — CID 134896543

IUPAC2-benzylsulfanyl-4,4-dimethyl-5H-1,3-thiazole
SMILESCC1(C)CSC(SCc2ccccc2)=N1
InChIInChI=1S/C12H15NS2/c1-12(2)9-15-11(13-12)14-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
InChIKeyXGYHCJGEHUPUKO-UHFFFAOYSA-N
MW237.39 g/mol
LogP3.80
Rot. Bonds2

About 2-benzylsulfanyl-4,4-dimethyl-5H-1,3-thiazole

2-benzylsulfanyl-4,4-dimethyl-5H-1,3-thiazole (PubChem CID 134896543) has the molecular formula C12H15NS2 and a molecular weight of 237.39 g/mol. Its IUPAC name is 2-benzylsulfanyl-4,4-dimethyl-5H-1,3-thiazole.

Molecular Properties

Compound Name2-benzylsulfanyl-4,4-dimethyl-5H-1,3-thiazole
PubChem CID134896543
Molecular FormulaC12H15NS2
Molecular Weight237.39 g/mol
Exact Mass237.06
IUPAC Name2-benzylsulfanyl-4,4-dimethyl-5H-1,3-thiazole
SMILESCC1(C)CSC(SCc2ccccc2)=N1
InChIInChI=1S/C12H15NS2/c1-12(2)9-15-11(13-12)14-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
InChIKeyXGYHCJGEHUPUKO-UHFFFAOYSA-N
XLogP3.80
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Thiazole, 4,5-dihydro-2-phenyl-
CID 200788
2-Benzylthio-2-thiazoline
CID 275677
5-Methyl-2-phenyl-4,5-dihydro-1,3-thiazole
CID 211414
4H-1,3-Thiazine, 5,6-dihydro-4,4-dimethyl-2-phenyl-
CID 120429
1,3-Dithiolane, 4-methyl-2-phenyl-
CID 21829
Thiazole, 4,5-dihydro-4,4-dimethyl-2-(phenylmethyl)-
CID 3040932
Dibenzyl cyanocarbonimidodithioate
CID 821945
4H-1,3-Thiazine, 5,6-dihydro-4,4-dimethyl-2-(2-phenylethenyl)-
CID 6078562
[Benzylsulfanyl(methylsulfanyl)methylidene]cyanamide
CID 14142246
4-Isothiocyanatobutylsulfanylmethylbenzene
CID 71699223
Potassium (E)-(benzylsulfanyl)(cyanoimino)methanethiolate
CID 23683334
Benzenecarboximidothioic acid, N-methyl-, methyl ester
CID 521011

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4,4-dimethyl-5H-1,3-thiazole?
The IUPAC name of 2-benzylsulfanyl-4,4-dimethyl-5H-1,3-thiazole (CID 134896543) is 2-benzylsulfanyl-4,4-dimethyl-5H-1,3-thiazole.
What is the SMILES notation for 2-benzylsulfanyl-4,4-dimethyl-5H-1,3-thiazole?
The canonical SMILES for 2-benzylsulfanyl-4,4-dimethyl-5H-1,3-thiazole is CC1(C)CSC(SCc2ccccc2)=N1.
What is the InChIKey of 2-benzylsulfanyl-4,4-dimethyl-5H-1,3-thiazole?
The InChIKey is XGYHCJGEHUPUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NS2/c1-12(2)9-15-11(13-12)14-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3.
What are the key properties of 2-benzylsulfanyl-4,4-dimethyl-5H-1,3-thiazole?
2-benzylsulfanyl-4,4-dimethyl-5H-1,3-thiazole has a molecular weight of 237.39 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4,4-dimethyl-5H-1,3-thiazole is sourced from PubChem (CID 134896543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).