(2R)-2-(1-methyltetrazol-5-yl)sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one

C14H18N4OS — CID 8021932

IUPAC(2R)-2-(1-methyltetrazol-5-yl)sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one
SMILESCc1cc(C)c(C(=O)[C@@H](C)Sc2nnnn2C)cc1C
InChIInChI=1S/C14H18N4OS/c1-8-6-10(3)12(7-9(8)2)13(19)11(4)20-14-15-16-17-18(14)5/h6-7,11H,1-5H3/t11-/m1/s1
InChIKeyOKHDKYYIZJCPCY-LLVKDONJSA-N
MW290.39 g/mol
LogP2.50
Rot. Bonds4

About (2R)-2-(1-methyltetrazol-5-yl)sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one

(2R)-2-(1-methyltetrazol-5-yl)sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one (PubChem CID 8021932) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is (2R)-2-(1-methyltetrazol-5-yl)sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one.

Molecular Properties

Compound Name(2R)-2-(1-methyltetrazol-5-yl)sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one
PubChem CID8021932
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC Name(2R)-2-(1-methyltetrazol-5-yl)sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one
SMILESCc1cc(C)c(C(=O)[C@@H](C)Sc2nnnn2C)cc1C
InChIInChI=1S/C14H18N4OS/c1-8-6-10(3)12(7-9(8)2)13(19)11(4)20-14-15-16-17-18(14)5/h6-7,11H,1-5H3/t11-/m1/s1
InChIKeyOKHDKYYIZJCPCY-LLVKDONJSA-N
XLogP2.50
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(1-methylimidazol-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one
CID 40608607
2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one
CID 51259176
(2R)-1-(3,4-dimethylphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropan-1-one
CID 27139260
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one
CID 51141770
(2R)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one
CID 9319741
2-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one
CID 55517155
(2S)-N-(2,6-dibromo-4-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 2439145
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one
CID 16513812
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylphenyl)propan-1-one
CID 78519772
(2S)-1-(3,4-dimethylphenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 7877902
(2R)-N-methyl-2-(1-methyltetrazol-5-yl)sulfanyl-N-phenylpropanamide
CID 7365414
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one
CID 46826469

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1-methyltetrazol-5-yl)sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one?
The IUPAC name of (2R)-2-(1-methyltetrazol-5-yl)sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one (CID 8021932) is (2R)-2-(1-methyltetrazol-5-yl)sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one.
What is the SMILES notation for (2R)-2-(1-methyltetrazol-5-yl)sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one?
The canonical SMILES for (2R)-2-(1-methyltetrazol-5-yl)sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one is Cc1cc(C)c(C(=O)[C@@H](C)Sc2nnnn2C)cc1C.
What is the InChIKey of (2R)-2-(1-methyltetrazol-5-yl)sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one?
The InChIKey is OKHDKYYIZJCPCY-LLVKDONJSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-8-6-10(3)12(7-9(8)2)13(19)11(4)20-14-15-16-17-18(14)5/h6-7,11H,1-5H3/t11-/m1/s1.
What are the key properties of (2R)-2-(1-methyltetrazol-5-yl)sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one?
(2R)-2-(1-methyltetrazol-5-yl)sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one has a molecular weight of 290.39 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1-methyltetrazol-5-yl)sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one is sourced from PubChem (CID 8021932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).