1-[bis(2-methylpropoxy)phosphorylsulfanylmethyl]-4-methylbenzene

C16H27O3PS — CID 138982768

IUPAC1-[bis(2-methylpropoxy)phosphorylsulfanylmethyl]-4-methylbenzene
SMILESCc1ccc(CSP(=O)(OCC(C)C)OCC(C)C)cc1
InChIInChI=1S/C16H27O3PS/c1-13(2)10-18-20(17,19-11-14(3)4)21-12-16-8-6-15(5)7-9-16/h6-9,13-14H,10-12H2,1-5H3
InChIKeyDSWNUMBRUHJJOX-UHFFFAOYSA-N
MW330.43 g/mol
LogP5.68
Rot. Bonds9

About 1-[bis(2-methylpropoxy)phosphorylsulfanylmethyl]-4-methylbenzene

1-[bis(2-methylpropoxy)phosphorylsulfanylmethyl]-4-methylbenzene (PubChem CID 138982768) has the molecular formula C16H27O3PS and a molecular weight of 330.43 g/mol. Its IUPAC name is 1-[bis(2-methylpropoxy)phosphorylsulfanylmethyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[bis(2-methylpropoxy)phosphorylsulfanylmethyl]-4-methylbenzene
PubChem CID138982768
Molecular FormulaC16H27O3PS
Molecular Weight330.43 g/mol
Exact Mass330.14
IUPAC Name1-[bis(2-methylpropoxy)phosphorylsulfanylmethyl]-4-methylbenzene
SMILESCc1ccc(CSP(=O)(OCC(C)C)OCC(C)C)cc1
InChIInChI=1S/C16H27O3PS/c1-13(2)10-18-20(17,19-11-14(3)4)21-12-16-8-6-15(5)7-9-16/h6-9,13-14H,10-12H2,1-5H3
InChIKeyDSWNUMBRUHJJOX-UHFFFAOYSA-N
XLogP5.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.43
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[bis(2-methylpropoxy)phosphorylsulfanylmethyl]-4-methylbenzene with MolForge

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

Launch Full Analysis

Related Compounds

bis(4-methylphenyl) 2-methylpropyl phosphate
CID 172710371
(4-methylphenyl) 2-methylpropyl hydrogen phosphate
CID 175181889
1-(4-methylphenyl)propan-2-ylphosphonic acid
CID 68827855
1-methyl-4-[(4-methylphenyl)methylsulfanyloxysulfanylmethyl]benzene
CID 22407275
1-(2,3-dimethylpentyl)-4-methylbenzene
CID 91405313
1-[(4-methylphenyl)methoxy]propan-2-yl formate
CID 58861581
1-(4-methylphenyl)-3-[4-(2-methylpropyl)phenyl]propan-2-one
CID 159697261
1-[2-(chloromethyl)-4-(2-methylpropoxy)butyl]-4-methylbenzene
CID 106459563
(2S)-2-methyl-3-(4-methylphenyl)propanal
CID 12936019
1-methyl-4-(methylperoxysulfanylmethyl)benzene
CID 88864660
butan-2-yloxy-[(4-methylphenyl)methyl]phosphinic acid
CID 87175597
N-diethoxyphosphoryl-1-(4-methylphenyl)methanamine
CID 10848734

Frequently Asked Questions

What is the IUPAC name of 1-[bis(2-methylpropoxy)phosphorylsulfanylmethyl]-4-methylbenzene?
The IUPAC name of 1-[bis(2-methylpropoxy)phosphorylsulfanylmethyl]-4-methylbenzene (CID 138982768) is 1-[bis(2-methylpropoxy)phosphorylsulfanylmethyl]-4-methylbenzene.
What is the SMILES notation for 1-[bis(2-methylpropoxy)phosphorylsulfanylmethyl]-4-methylbenzene?
The canonical SMILES for 1-[bis(2-methylpropoxy)phosphorylsulfanylmethyl]-4-methylbenzene is Cc1ccc(CSP(=O)(OCC(C)C)OCC(C)C)cc1.
What is the InChIKey of 1-[bis(2-methylpropoxy)phosphorylsulfanylmethyl]-4-methylbenzene?
The InChIKey is DSWNUMBRUHJJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27O3PS/c1-13(2)10-18-20(17,19-11-14(3)4)21-12-16-8-6-15(5)7-9-16/h6-9,13-14H,10-12H2,1-5H3.
What are the key properties of 1-[bis(2-methylpropoxy)phosphorylsulfanylmethyl]-4-methylbenzene?
1-[bis(2-methylpropoxy)phosphorylsulfanylmethyl]-4-methylbenzene has a molecular weight of 330.43 g/mol, XLogP of 5.68, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2-methylpropoxy)phosphorylsulfanylmethyl]-4-methylbenzene is sourced from PubChem (CID 138982768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).