2-[ethoxy(methylsulfanylmethyl)phosphoryl]oxy-4-methyl-1-propan-2-ylcyclohexane

C14H29O3PS — CID 100930006

IUPAC2-[ethoxy(methylsulfanylmethyl)phosphoryl]oxy-4-methyl-1-propan-2-ylcyclohexane
SMILESCCOP(=O)(CSC)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C14H29O3PS/c1-6-16-18(15,10-19-5)17-14-9-12(4)7-8-13(14)11(2)3/h11-14H,6-10H2,1-5H3
InChIKeyYAOUBJZYYADRIZ-UHFFFAOYSA-N
MW308.42 g/mol
LogP5.01
Rot. Bonds7

About 2-[ethoxy(methylsulfanylmethyl)phosphoryl]oxy-4-methyl-1-propan-2-ylcyclohexane

2-[ethoxy(methylsulfanylmethyl)phosphoryl]oxy-4-methyl-1-propan-2-ylcyclohexane (PubChem CID 100930006) has the molecular formula C14H29O3PS and a molecular weight of 308.42 g/mol. Its IUPAC name is 2-[ethoxy(methylsulfanylmethyl)phosphoryl]oxy-4-methyl-1-propan-2-ylcyclohexane.

Molecular Properties

Compound Name2-[ethoxy(methylsulfanylmethyl)phosphoryl]oxy-4-methyl-1-propan-2-ylcyclohexane
PubChem CID100930006
Molecular FormulaC14H29O3PS
Molecular Weight308.42 g/mol
Exact Mass308.16
IUPAC Name2-[ethoxy(methylsulfanylmethyl)phosphoryl]oxy-4-methyl-1-propan-2-ylcyclohexane
SMILESCCOP(=O)(CSC)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C14H29O3PS/c1-6-16-18(15,10-19-5)17-14-9-12(4)7-8-13(14)11(2)3/h11-14H,6-10H2,1-5H3
InChIKeyYAOUBJZYYADRIZ-UHFFFAOYSA-N
XLogP5.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.42
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[ethoxy(methylsulfanylmethyl)phosphoryl]oxy-4-methyl-1-propan-2-ylcyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[ethoxy(methylsulfanylmethyl)phosphoryl]oxy-4-methyl-1-propan-2-ylcyclohexane?
The IUPAC name of 2-[ethoxy(methylsulfanylmethyl)phosphoryl]oxy-4-methyl-1-propan-2-ylcyclohexane (CID 100930006) is 2-[ethoxy(methylsulfanylmethyl)phosphoryl]oxy-4-methyl-1-propan-2-ylcyclohexane.
What is the SMILES notation for 2-[ethoxy(methylsulfanylmethyl)phosphoryl]oxy-4-methyl-1-propan-2-ylcyclohexane?
The canonical SMILES for 2-[ethoxy(methylsulfanylmethyl)phosphoryl]oxy-4-methyl-1-propan-2-ylcyclohexane is CCOP(=O)(CSC)OC1CC(C)CCC1C(C)C.
What is the InChIKey of 2-[ethoxy(methylsulfanylmethyl)phosphoryl]oxy-4-methyl-1-propan-2-ylcyclohexane?
The InChIKey is YAOUBJZYYADRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29O3PS/c1-6-16-18(15,10-19-5)17-14-9-12(4)7-8-13(14)11(2)3/h11-14H,6-10H2,1-5H3.
What are the key properties of 2-[ethoxy(methylsulfanylmethyl)phosphoryl]oxy-4-methyl-1-propan-2-ylcyclohexane?
2-[ethoxy(methylsulfanylmethyl)phosphoryl]oxy-4-methyl-1-propan-2-ylcyclohexane has a molecular weight of 308.42 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethoxy(methylsulfanylmethyl)phosphoryl]oxy-4-methyl-1-propan-2-ylcyclohexane is sourced from PubChem (CID 100930006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).