[(1R,3S,5R)-3-methanethioyl-5-propan-2-ylcyclohexyl] dihydrogen phosphate

C10H19O4PS — CID 146382535

IUPAC[(1R,3S,5R)-3-methanethioyl-5-propan-2-ylcyclohexyl] dihydrogen phosphate
SMILESCC(C)[C@@H]1C[C@H](C=S)C[C@H](OP(=O)(O)O)C1
InChIInChI=1S/C10H19O4PS/c1-7(2)9-3-8(6-16)4-10(5-9)14-15(11,12)13/h6-10H,3-5H2,1-2H3,(H2,11,12,13)/t8-,9+,10-/m0/s1
InChIKeyOHLVNADFWUKVJQ-AEJSXWLSSA-N
MW266.30 g/mol
LogP2.54
Rot. Bonds4

About [(1R,3S,5R)-3-methanethioyl-5-propan-2-ylcyclohexyl] dihydrogen phosphate

[(1R,3S,5R)-3-methanethioyl-5-propan-2-ylcyclohexyl] dihydrogen phosphate (PubChem CID 146382535) has the molecular formula C10H19O4PS and a molecular weight of 266.30 g/mol. Its IUPAC name is [(1R,3S,5R)-3-methanethioyl-5-propan-2-ylcyclohexyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(1R,3S,5R)-3-methanethioyl-5-propan-2-ylcyclohexyl] dihydrogen phosphate
PubChem CID146382535
Molecular FormulaC10H19O4PS
Molecular Weight266.30 g/mol
Exact Mass266.07
IUPAC Name[(1R,3S,5R)-3-methanethioyl-5-propan-2-ylcyclohexyl] dihydrogen phosphate
SMILESCC(C)[C@@H]1C[C@H](C=S)C[C@H](OP(=O)(O)O)C1
InChIInChI=1S/C10H19O4PS/c1-7(2)9-3-8(6-16)4-10(5-9)14-15(11,12)13/h6-10H,3-5H2,1-2H3,(H2,11,12,13)/t8-,9+,10-/m0/s1
InChIKeyOHLVNADFWUKVJQ-AEJSXWLSSA-N
XLogP2.54
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5R)-3-methanethioyl-5-propan-2-ylcyclohexyl] dihydrogen phosphate?
The IUPAC name of [(1R,3S,5R)-3-methanethioyl-5-propan-2-ylcyclohexyl] dihydrogen phosphate (CID 146382535) is [(1R,3S,5R)-3-methanethioyl-5-propan-2-ylcyclohexyl] dihydrogen phosphate.
What is the SMILES notation for [(1R,3S,5R)-3-methanethioyl-5-propan-2-ylcyclohexyl] dihydrogen phosphate?
The canonical SMILES for [(1R,3S,5R)-3-methanethioyl-5-propan-2-ylcyclohexyl] dihydrogen phosphate is CC(C)[C@@H]1C[C@H](C=S)C[C@H](OP(=O)(O)O)C1.
What is the InChIKey of [(1R,3S,5R)-3-methanethioyl-5-propan-2-ylcyclohexyl] dihydrogen phosphate?
The InChIKey is OHLVNADFWUKVJQ-AEJSXWLSSA-N. The full InChI is InChI=1S/C10H19O4PS/c1-7(2)9-3-8(6-16)4-10(5-9)14-15(11,12)13/h6-10H,3-5H2,1-2H3,(H2,11,12,13)/t8-,9+,10-/m0/s1.
What are the key properties of [(1R,3S,5R)-3-methanethioyl-5-propan-2-ylcyclohexyl] dihydrogen phosphate?
[(1R,3S,5R)-3-methanethioyl-5-propan-2-ylcyclohexyl] dihydrogen phosphate has a molecular weight of 266.30 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,5R)-3-methanethioyl-5-propan-2-ylcyclohexyl] dihydrogen phosphate is sourced from PubChem (CID 146382535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).