(2R)-1-(1-adamantyl)-2-(1-ethyltetrazol-5-yl)sulfanylpropan-1-one

C16H24N4OS — CID 40938645

IUPAC(2R)-1-(1-adamantyl)-2-(1-ethyltetrazol-5-yl)sulfanylpropan-1-one
SMILESCCn1nnnc1S[C@H](C)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H24N4OS/c1-3-20-15(17-18-19-20)22-10(2)14(21)16-7-11-4-12(8-16)6-13(5-11)9-16/h10-13H,3-9H2,1-2H3/t10-,11?,12?,13?,16?/m1/s1
InChIKeyWUKGFWYBOACMTM-GYPVXTSCSA-N
MW320.46 g/mol
LogP2.96
Rot. Bonds5

About (2R)-1-(1-adamantyl)-2-(1-ethyltetrazol-5-yl)sulfanylpropan-1-one

(2R)-1-(1-adamantyl)-2-(1-ethyltetrazol-5-yl)sulfanylpropan-1-one (PubChem CID 40938645) has the molecular formula C16H24N4OS and a molecular weight of 320.46 g/mol. Its IUPAC name is (2R)-1-(1-adamantyl)-2-(1-ethyltetrazol-5-yl)sulfanylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-(1-adamantyl)-2-(1-ethyltetrazol-5-yl)sulfanylpropan-1-one
PubChem CID40938645
Molecular FormulaC16H24N4OS
Molecular Weight320.46 g/mol
Exact Mass320.17
IUPAC Name(2R)-1-(1-adamantyl)-2-(1-ethyltetrazol-5-yl)sulfanylpropan-1-one
SMILESCCn1nnnc1S[C@H](C)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H24N4OS/c1-3-20-15(17-18-19-20)22-10(2)14(21)16-7-11-4-12(8-16)6-13(5-11)9-16/h10-13H,3-9H2,1-2H3/t10-,11?,12?,13?,16?/m1/s1
InChIKeyWUKGFWYBOACMTM-GYPVXTSCSA-N
XLogP2.96
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1-adamantyl)-2-(1-benzyltetrazol-5-yl)sulfanylpropan-1-one
CID 46640819
1-(1-adamantyl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropan-1-one
CID 46639374
(2S)-1-(1-adamantyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 8894003
1-(1-adamantyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 75853131
(2S)-1-(1-adamantyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 9205623
(2R)-N-cyclohexyl-2-(1-ethyltetrazol-5-yl)sulfanylpropanamide
CID 41273589
(2S)-N-carbamoyl-2-(1-ethyltetrazol-5-yl)sulfanylpropanamide
CID 41236820
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-ethyltetrazol-5-yl)sulfanylpropanamide
CID 27025307
1-(1-adamantyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 46826422
1-(1-adamantyl)-2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 17468644
2-(1-ethyltetrazol-5-yl)sulfanyl-N-(2-phenylpropyl)propanamide
CID 46641076
(2S)-1-(1-adamantyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 40818229

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1-adamantyl)-2-(1-ethyltetrazol-5-yl)sulfanylpropan-1-one?
The IUPAC name of (2R)-1-(1-adamantyl)-2-(1-ethyltetrazol-5-yl)sulfanylpropan-1-one (CID 40938645) is (2R)-1-(1-adamantyl)-2-(1-ethyltetrazol-5-yl)sulfanylpropan-1-one.
What is the SMILES notation for (2R)-1-(1-adamantyl)-2-(1-ethyltetrazol-5-yl)sulfanylpropan-1-one?
The canonical SMILES for (2R)-1-(1-adamantyl)-2-(1-ethyltetrazol-5-yl)sulfanylpropan-1-one is CCn1nnnc1S[C@H](C)C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2R)-1-(1-adamantyl)-2-(1-ethyltetrazol-5-yl)sulfanylpropan-1-one?
The InChIKey is WUKGFWYBOACMTM-GYPVXTSCSA-N. The full InChI is InChI=1S/C16H24N4OS/c1-3-20-15(17-18-19-20)22-10(2)14(21)16-7-11-4-12(8-16)6-13(5-11)9-16/h10-13H,3-9H2,1-2H3/t10-,11?,12?,13?,16?/m1/s1.
What are the key properties of (2R)-1-(1-adamantyl)-2-(1-ethyltetrazol-5-yl)sulfanylpropan-1-one?
(2R)-1-(1-adamantyl)-2-(1-ethyltetrazol-5-yl)sulfanylpropan-1-one has a molecular weight of 320.46 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(1-adamantyl)-2-(1-ethyltetrazol-5-yl)sulfanylpropan-1-one is sourced from PubChem (CID 40938645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).