bis(2,4,4-trimethylpentan-2-ylsulfanyl)phosphinic acid

C16H35O2PS2 — CID 87747653

IUPACbis(2,4,4-trimethylpentan-2-ylsulfanyl)phosphinic acid
SMILESCC(C)(C)CC(C)(C)SP(=O)(O)SC(C)(C)CC(C)(C)C
InChIInChI=1S/C16H35O2PS2/c1-13(2,3)11-15(7,8)20-19(17,18)21-16(9,10)12-14(4,5)6/h11-12H2,1-10H3,(H,17,18)
InChIKeyKXOJGEMLBLCVAF-UHFFFAOYSA-N
MW354.56 g/mol
LogP6.98
Rot. Bonds6

About bis(2,4,4-trimethylpentan-2-ylsulfanyl)phosphinic acid

bis(2,4,4-trimethylpentan-2-ylsulfanyl)phosphinic acid (PubChem CID 87747653) has the molecular formula C16H35O2PS2 and a molecular weight of 354.56 g/mol. Its IUPAC name is bis(2,4,4-trimethylpentan-2-ylsulfanyl)phosphinic acid.

Molecular Properties

Compound Namebis(2,4,4-trimethylpentan-2-ylsulfanyl)phosphinic acid
PubChem CID87747653
Molecular FormulaC16H35O2PS2
Molecular Weight354.56 g/mol
Exact Mass354.18
IUPAC Namebis(2,4,4-trimethylpentan-2-ylsulfanyl)phosphinic acid
SMILESCC(C)(C)CC(C)(C)SP(=O)(O)SC(C)(C)CC(C)(C)C
InChIInChI=1S/C16H35O2PS2/c1-13(2,3)11-15(7,8)20-19(17,18)21-16(9,10)12-14(4,5)6/h11-12H2,1-10H3,(H,17,18)
InChIKeyKXOJGEMLBLCVAF-UHFFFAOYSA-N
XLogP6.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.56
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze bis(2,4,4-trimethylpentan-2-ylsulfanyl)phosphinic acid 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

phosphoric acid;tris(2,4,4-trimethylpentan-2-ol)
CID 71361678
(2,4-dihydroxy-4-phosphonopentan-2-yl)phosphonic acid
CID 14325355
2,6-bis(2,2-dimethylpropyl)-2,6-dihydroxy-4,4-dimethylheptanedioic acid;phosphoric acid
CID 160614920
methyl 2-(2,4,4-trimethylpentan-2-ylsulfanyl)acetate
CID 174283458
3,3-dimethylbutylphosphonic acid
CID 15402429
2,4,4-trimethylpentan-2-yl carbamimidothioate
CID 171632782
butane-2,2,3,3-tetrol;phosphoric acid
CID 172831212
1,3-bis(2,4,4-trimethylpentan-2-ylsulfanyl)imidazolidine-2,4,5-trione
CID 21163972
phosphoric acid;2,4,4-trimethylpentan-2-yloxybenzene
CID 156565005
bis(2-(hydroxymethyl)-2-methylpropane-1,3-diol);methylphosphonic acid
CID 158046425
1,1-difluoroethylphosphonic acid
CID 23183684
ditert-butylphosphinic acid;hydrochloride
CID 175112016

Frequently Asked Questions

What is the IUPAC name of bis(2,4,4-trimethylpentan-2-ylsulfanyl)phosphinic acid?
The IUPAC name of bis(2,4,4-trimethylpentan-2-ylsulfanyl)phosphinic acid (CID 87747653) is bis(2,4,4-trimethylpentan-2-ylsulfanyl)phosphinic acid.
What is the SMILES notation for bis(2,4,4-trimethylpentan-2-ylsulfanyl)phosphinic acid?
The canonical SMILES for bis(2,4,4-trimethylpentan-2-ylsulfanyl)phosphinic acid is CC(C)(C)CC(C)(C)SP(=O)(O)SC(C)(C)CC(C)(C)C.
What is the InChIKey of bis(2,4,4-trimethylpentan-2-ylsulfanyl)phosphinic acid?
The InChIKey is KXOJGEMLBLCVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35O2PS2/c1-13(2,3)11-15(7,8)20-19(17,18)21-16(9,10)12-14(4,5)6/h11-12H2,1-10H3,(H,17,18).
What are the key properties of bis(2,4,4-trimethylpentan-2-ylsulfanyl)phosphinic acid?
bis(2,4,4-trimethylpentan-2-ylsulfanyl)phosphinic acid has a molecular weight of 354.56 g/mol, XLogP of 6.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4,4-trimethylpentan-2-ylsulfanyl)phosphinic acid is sourced from PubChem (CID 87747653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).