dicyclohexylphosphanylmethanethioic S-acid

C13H23OPS — CID 87473509

IUPACdicyclohexylphosphanylmethanethioic S-acid
SMILESO=C(S)P(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C13H23OPS/c14-13(16)15(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h11-12H,1-10H2,(H,14,16)
InChIKeyYKCAUOWAOIDZCJ-UHFFFAOYSA-N
MW258.37 g/mol
LogP5.18
Rot. Bonds3

About dicyclohexylphosphanylmethanethioic S-acid

dicyclohexylphosphanylmethanethioic S-acid (PubChem CID 87473509) has the molecular formula C13H23OPS and a molecular weight of 258.37 g/mol. Its IUPAC name is dicyclohexylphosphanylmethanethioic S-acid.

Molecular Properties

Compound Namedicyclohexylphosphanylmethanethioic S-acid
PubChem CID87473509
Molecular FormulaC13H23OPS
Molecular Weight258.37 g/mol
Exact Mass258.12
IUPAC Namedicyclohexylphosphanylmethanethioic S-acid
SMILESO=C(S)P(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C13H23OPS/c14-13(16)15(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h11-12H,1-10H2,(H,14,16)
InChIKeyYKCAUOWAOIDZCJ-UHFFFAOYSA-N
XLogP5.18
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.37
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

palladium(2+);bis(tricyclohexylphosphane);diacetate
CID 11983532
tri(cyclooctyl)phosphane
CID 12970661
tri(cyclododecyl)phosphane
CID 19065577
formic acid;bis(tricyclohexylphosphane)
CID 174436191
4-dicyclohexylphosphanylcyclohexane-1-carboxylic acid
CID 123163154
propanoic acid;ruthenium;bis(tricyclohexylphosphane)
CID 10974652
CID 11297590
CID 11297590
gold(1+);tricyclohexylphosphane
CID 161082953
phosphane;tricyclohexylphosphane
CID 87084185
silane;tricyclohexylphosphane
CID 158384701
bis(dicyclohexyl(cyclopentyl)phosphane);iron
CID 44558250
cobalt(2+);bis(tricyclohexylphosphane);dichloride
CID 171703558

Frequently Asked Questions

What is the IUPAC name of dicyclohexylphosphanylmethanethioic S-acid?
The IUPAC name of dicyclohexylphosphanylmethanethioic S-acid (CID 87473509) is dicyclohexylphosphanylmethanethioic S-acid.
What is the SMILES notation for dicyclohexylphosphanylmethanethioic S-acid?
The canonical SMILES for dicyclohexylphosphanylmethanethioic S-acid is O=C(S)P(C1CCCCC1)C1CCCCC1.
What is the InChIKey of dicyclohexylphosphanylmethanethioic S-acid?
The InChIKey is YKCAUOWAOIDZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23OPS/c14-13(16)15(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h11-12H,1-10H2,(H,14,16).
What are the key properties of dicyclohexylphosphanylmethanethioic S-acid?
dicyclohexylphosphanylmethanethioic S-acid has a molecular weight of 258.37 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexylphosphanylmethanethioic S-acid is sourced from PubChem (CID 87473509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).