[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1-phenyltetrazol-5-yl)sulfanylacetate

C19H26N4O2S — CID 7374374

IUPAC[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1-phenyltetrazol-5-yl)sulfanylacetate
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)CSc1nnnn1-c1ccccc1
InChIInChI=1S/C19H26N4O2S/c1-13(2)16-10-9-14(3)11-17(16)25-18(24)12-26-19-20-21-22-23(19)15-7-5-4-6-8-15/h4-8,13-14,16-17H,9-12H2,1-3H3/t14-,16-,17-/m1/s1
InChIKeyGZMSBOHTKFHPNA-DJIMGWMZSA-N
MW374.51 g/mol
LogP3.76
Rot. Bonds6

About [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1-phenyltetrazol-5-yl)sulfanylacetate

[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1-phenyltetrazol-5-yl)sulfanylacetate (PubChem CID 7374374) has the molecular formula C19H26N4O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1-phenyltetrazol-5-yl)sulfanylacetate.

Molecular Properties

Compound Name[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1-phenyltetrazol-5-yl)sulfanylacetate
PubChem CID7374374
Molecular FormulaC19H26N4O2S
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC Name[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1-phenyltetrazol-5-yl)sulfanylacetate
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)CSc1nnnn1-c1ccccc1
InChIInChI=1S/C19H26N4O2S/c1-13(2)16-10-9-14(3)11-17(16)25-18(24)12-26-19-20-21-22-23(19)15-7-5-4-6-8-15/h4-8,13-14,16-17H,9-12H2,1-3H3/t14-,16-,17-/m1/s1
InChIKeyGZMSBOHTKFHPNA-DJIMGWMZSA-N
XLogP3.76
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1-phenyltetrazol-5-yl)sulfanylacetate
CID 7374375
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1-phenyltetrazol-5-yl)sulfanylacetate
CID 25423153
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 11899218
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 98298671
(5-methyl-2-propan-2-ylcyclohexyl) 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 16597313
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1H-benzimidazol-2-ylsulfanyl)acetate
CID 6541184
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-phenylbutanoate
CID 7053819
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate
CID 25390571
(5-methyl-2-propan-2-ylcyclohexyl) 2-[[(1S)-1-phenylethyl]amino]acetate
CID 70259462
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7416630
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 11926041
[2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-triphenylphosphanium
CID 98143975

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1-phenyltetrazol-5-yl)sulfanylacetate?
The IUPAC name of [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1-phenyltetrazol-5-yl)sulfanylacetate (CID 7374374) is [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1-phenyltetrazol-5-yl)sulfanylacetate.
What is the SMILES notation for [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1-phenyltetrazol-5-yl)sulfanylacetate?
The canonical SMILES for [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1-phenyltetrazol-5-yl)sulfanylacetate is CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)CSc1nnnn1-c1ccccc1.
What is the InChIKey of [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1-phenyltetrazol-5-yl)sulfanylacetate?
The InChIKey is GZMSBOHTKFHPNA-DJIMGWMZSA-N. The full InChI is InChI=1S/C19H26N4O2S/c1-13(2)16-10-9-14(3)11-17(16)25-18(24)12-26-19-20-21-22-23(19)15-7-5-4-6-8-15/h4-8,13-14,16-17H,9-12H2,1-3H3/t14-,16-,17-/m1/s1.
What are the key properties of [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1-phenyltetrazol-5-yl)sulfanylacetate?
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1-phenyltetrazol-5-yl)sulfanylacetate has a molecular weight of 374.51 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1-phenyltetrazol-5-yl)sulfanylacetate is sourced from PubChem (CID 7374374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).