1-(5-benzylsulfanyl-2,2-dimethyl-1,3,4-thiadiazol-3-yl)-2,2-dimethylpropan-1-one

C16H22N2OS2 — CID 123289876

IUPAC1-(5-benzylsulfanyl-2,2-dimethyl-1,3,4-thiadiazol-3-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1N=C(SCc2ccccc2)SC1(C)C
InChIInChI=1S/C16H22N2OS2/c1-15(2,3)13(19)18-16(4,5)21-14(17-18)20-11-12-9-7-6-8-10-12/h6-10H,11H2,1-5H3
InChIKeyLLBBFIXZOPOART-UHFFFAOYSA-N
MW322.50 g/mol
LogP4.55
Rot. Bonds2

About 1-(5-benzylsulfanyl-2,2-dimethyl-1,3,4-thiadiazol-3-yl)-2,2-dimethylpropan-1-one

1-(5-benzylsulfanyl-2,2-dimethyl-1,3,4-thiadiazol-3-yl)-2,2-dimethylpropan-1-one (PubChem CID 123289876) has the molecular formula C16H22N2OS2 and a molecular weight of 322.50 g/mol. Its IUPAC name is 1-(5-benzylsulfanyl-2,2-dimethyl-1,3,4-thiadiazol-3-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(5-benzylsulfanyl-2,2-dimethyl-1,3,4-thiadiazol-3-yl)-2,2-dimethylpropan-1-one
PubChem CID123289876
Molecular FormulaC16H22N2OS2
Molecular Weight322.50 g/mol
Exact Mass322.12
IUPAC Name1-(5-benzylsulfanyl-2,2-dimethyl-1,3,4-thiadiazol-3-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1N=C(SCc2ccccc2)SC1(C)C
InChIInChI=1S/C16H22N2OS2/c1-15(2,3)13(19)18-16(4,5)21-14(17-18)20-11-12-9-7-6-8-10-12/h6-10H,11H2,1-5H3
InChIKeyLLBBFIXZOPOART-UHFFFAOYSA-N
XLogP4.55
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.50
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(5-benzylsulfanyl-2,2-dimethyl-1,3,4-thiadiazol-3-yl)-2,2-dimethylpropan-1-one with MolForge

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Related Compounds

(2R)-2-(benzylsulfanylmethyl)-3-methylbutanoic acid
CID 69474114
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2,2-dimethylpropanamide
CID 3591785
N-(2-benzylsulfanyl-1-phenylethyl)acetamide
CID 13447277
2-benzylsulfanyl-4,4-dimethyl-5H-1,3-thiazole
CID 134896543
2,5-bis(benzylsulfanyl)-4,4-dimethylimidazole;2,2,2-trifluoroacetamide
CID 18934840
methyl 2-benzylsulfanylpyrimidine-5-carboxylate
CID 57450173
2-benzylsulfanyl-6-methylpyrimidine-4-carboxylic acid
CID 107555108
trans-(1S,3S)-3-(5-benzylsulfanyl-1,3-thiazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 155059028
2-amino-3-(4-benzylsulfanylphenyl)-2-methylpropanamide
CID 151945338
2-(benzylsulfanylmethyl)butanoic acid
CID 57071820
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
2-benzylsulfanyl-N-(2-methyl-1-phenylpropan-2-yl)acetamide
CID 100733886

Frequently Asked Questions

What is the IUPAC name of 1-(5-benzylsulfanyl-2,2-dimethyl-1,3,4-thiadiazol-3-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(5-benzylsulfanyl-2,2-dimethyl-1,3,4-thiadiazol-3-yl)-2,2-dimethylpropan-1-one (CID 123289876) is 1-(5-benzylsulfanyl-2,2-dimethyl-1,3,4-thiadiazol-3-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(5-benzylsulfanyl-2,2-dimethyl-1,3,4-thiadiazol-3-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(5-benzylsulfanyl-2,2-dimethyl-1,3,4-thiadiazol-3-yl)-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1N=C(SCc2ccccc2)SC1(C)C.
What is the InChIKey of 1-(5-benzylsulfanyl-2,2-dimethyl-1,3,4-thiadiazol-3-yl)-2,2-dimethylpropan-1-one?
The InChIKey is LLBBFIXZOPOART-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS2/c1-15(2,3)13(19)18-16(4,5)21-14(17-18)20-11-12-9-7-6-8-10-12/h6-10H,11H2,1-5H3.
What are the key properties of 1-(5-benzylsulfanyl-2,2-dimethyl-1,3,4-thiadiazol-3-yl)-2,2-dimethylpropan-1-one?
1-(5-benzylsulfanyl-2,2-dimethyl-1,3,4-thiadiazol-3-yl)-2,2-dimethylpropan-1-one has a molecular weight of 322.50 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-benzylsulfanyl-2,2-dimethyl-1,3,4-thiadiazol-3-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 123289876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).