1-tert-butylsulfanyl-3-(2-methyltetrazol-5-yl)propan-2-one

C9H16N4OS — CID 107047104

IUPAC1-tert-butylsulfanyl-3-(2-methyltetrazol-5-yl)propan-2-one
SMILESCn1nnc(CC(=O)CSC(C)(C)C)n1
InChIInChI=1S/C9H16N4OS/c1-9(2,3)15-6-7(14)5-8-10-12-13(4)11-8/h5-6H2,1-4H3
InChIKeyXOHKYNYIAMREHP-UHFFFAOYSA-N
MW228.32 g/mol
LogP0.85
Rot. Bonds4

About 1-tert-butylsulfanyl-3-(2-methyltetrazol-5-yl)propan-2-one

1-tert-butylsulfanyl-3-(2-methyltetrazol-5-yl)propan-2-one (PubChem CID 107047104) has the molecular formula C9H16N4OS and a molecular weight of 228.32 g/mol. Its IUPAC name is 1-tert-butylsulfanyl-3-(2-methyltetrazol-5-yl)propan-2-one.

Molecular Properties

Compound Name1-tert-butylsulfanyl-3-(2-methyltetrazol-5-yl)propan-2-one
PubChem CID107047104
Molecular FormulaC9H16N4OS
Molecular Weight228.32 g/mol
Exact Mass228.10
IUPAC Name1-tert-butylsulfanyl-3-(2-methyltetrazol-5-yl)propan-2-one
SMILESCn1nnc(CC(=O)CSC(C)(C)C)n1
InChIInChI=1S/C9H16N4OS/c1-9(2,3)15-6-7(14)5-8-10-12-13(4)11-8/h5-6H2,1-4H3
InChIKeyXOHKYNYIAMREHP-UHFFFAOYSA-N
XLogP0.85
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4,4-dimethyl-1-(2-methyltetrazol-5-yl)pentan-2-one
CID 107047057
1-ethylsulfanyl-3-(2-methyltetrazol-5-yl)propan-2-one
CID 107047098
4-methyl-1-(2-methyltetrazol-5-yl)pentan-2-one
CID 107046864
1-(dimethylamino)-3-(2-methyltetrazol-5-yl)propan-2-one
CID 107047263
N-tert-butyl-2-(2-methyltetrazol-5-yl)acetamide
CID 59768448
4-amino-1-(2-methyltetrazol-5-yl)pentan-2-one
CID 107061833
6-amino-1-(2-methyltetrazol-5-yl)hexan-2-one
CID 107062048
5-(2-aminoethyl)-6,6-dimethyl-1-(2-methyltetrazol-5-yl)heptan-2-one
CID 107062124
1-(1,3-dioxolan-2-yl)-3-(2-methyltetrazol-5-yl)propan-2-one
CID 107063454
1-(azetidin-3-yl)-3-(2-methyltetrazol-5-yl)propan-2-one
CID 107062169
1-(2-methyltetrazol-5-yl)-4-piperidin-4-ylbutan-2-one
CID 107061940
2,2-dimethyl-3-(2-methyltetrazol-5-yl)propanoic acid
CID 107045107

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfanyl-3-(2-methyltetrazol-5-yl)propan-2-one?
The IUPAC name of 1-tert-butylsulfanyl-3-(2-methyltetrazol-5-yl)propan-2-one (CID 107047104) is 1-tert-butylsulfanyl-3-(2-methyltetrazol-5-yl)propan-2-one.
What is the SMILES notation for 1-tert-butylsulfanyl-3-(2-methyltetrazol-5-yl)propan-2-one?
The canonical SMILES for 1-tert-butylsulfanyl-3-(2-methyltetrazol-5-yl)propan-2-one is Cn1nnc(CC(=O)CSC(C)(C)C)n1.
What is the InChIKey of 1-tert-butylsulfanyl-3-(2-methyltetrazol-5-yl)propan-2-one?
The InChIKey is XOHKYNYIAMREHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4OS/c1-9(2,3)15-6-7(14)5-8-10-12-13(4)11-8/h5-6H2,1-4H3.
What are the key properties of 1-tert-butylsulfanyl-3-(2-methyltetrazol-5-yl)propan-2-one?
1-tert-butylsulfanyl-3-(2-methyltetrazol-5-yl)propan-2-one has a molecular weight of 228.32 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfanyl-3-(2-methyltetrazol-5-yl)propan-2-one is sourced from PubChem (CID 107047104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).