tris[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-sulfanylidene-λ5-phosphane

C30H57O3PS — CID 5142898

IUPACtris[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-sulfanylidene-λ5-phosphane
SMILESCC1CCC(C(C)C)C(OP(=S)(OC2CC(C)CCC2C(C)C)OC2CC(C)CCC2C(C)C)C1
InChIInChI=1S/C30H57O3PS/c1-19(2)25-13-10-22(7)16-28(25)31-34(35,32-29-17-23(8)11-14-26(29)20(3)4)33-30-18-24(9)12-15-27(30)21(5)6/h19-30H,10-18H2,1-9H3
InChIKeyTWFZQYUQVTYADM-UHFFFAOYSA-N
MW528.82 g/mol
LogP9.64
Rot. Bonds9

About tris[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-sulfanylidene-λ5-phosphane

tris[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-sulfanylidene-λ5-phosphane (PubChem CID 5142898) has the molecular formula C30H57O3PS and a molecular weight of 528.82 g/mol. Its IUPAC name is tris[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Nametris[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-sulfanylidene-λ5-phosphane
PubChem CID5142898
Molecular FormulaC30H57O3PS
Molecular Weight528.82 g/mol
Exact Mass528.38
IUPAC Nametris[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-sulfanylidene-λ5-phosphane
SMILESCC1CCC(C(C)C)C(OP(=S)(OC2CC(C)CCC2C(C)C)OC2CC(C)CCC2C(C)C)C1
InChIInChI=1S/C30H57O3PS/c1-19(2)25-13-10-22(7)16-28(25)31-34(35,32-29-17-23(8)11-14-26(29)20(3)4)33-30-18-24(9)12-15-27(30)21(5)6/h19-30H,10-18H2,1-9H3
InChIKeyTWFZQYUQVTYADM-UHFFFAOYSA-N
XLogP9.64
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.82
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Cyclohexanol, 5-methyl-2-(1-methylethyl)-, triester with boric acid (H3BO3)
CID 4452360
bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]-sulfanyl-sulfanylidene-lambda5-phosphane
CID 15372034
4-Methyl-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxydisulfanyl]oxy-1-propan-2-ylcyclohexane
CID 59444438
Menthyl borate
CID 102455
Phosphorothioic acid, O,O-dimethyl O-p-menth-3-yl ester
CID 205682
(1S,2R,4R)-4-methyl-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxydisulfanyl]oxy-1-propan-2-ylcyclohexane
CID 70681561
(1R,2S,4S)-4-methyl-2-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxydisulfanyl]oxy-1-propan-2-ylcyclohexane
CID 70687940
Phosphite, tri-(-)-menthyl-
CID 586985
bis[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] borate
CID 102601978
Trimenthol, triester with boric acid, stereoisomer
CID 91754652
2-[Amino-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]oxy-4-methyl-1-propan-2-ylcyclohexane
CID 3703917
Dimenthyl hydrogen phosphite
CID 19382979

Frequently Asked Questions

What is the IUPAC name of tris[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-sulfanylidene-λ5-phosphane?
The IUPAC name of tris[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-sulfanylidene-λ5-phosphane (CID 5142898) is tris[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-sulfanylidene-λ5-phosphane.
What is the SMILES notation for tris[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-sulfanylidene-λ5-phosphane?
The canonical SMILES for tris[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-sulfanylidene-λ5-phosphane is CC1CCC(C(C)C)C(OP(=S)(OC2CC(C)CCC2C(C)C)OC2CC(C)CCC2C(C)C)C1.
What is the InChIKey of tris[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-sulfanylidene-λ5-phosphane?
The InChIKey is TWFZQYUQVTYADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H57O3PS/c1-19(2)25-13-10-22(7)16-28(25)31-34(35,32-29-17-23(8)11-14-26(29)20(3)4)33-30-18-24(9)12-15-27(30)21(5)6/h19-30H,10-18H2,1-9H3.
What are the key properties of tris[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-sulfanylidene-λ5-phosphane?
tris[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-sulfanylidene-λ5-phosphane has a molecular weight of 528.82 g/mol, XLogP of 9.64, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 5142898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).