2,2-dimethylbutyl-hydroxy-(2-methylpentylsulfanyl)-sulfanylidene-λ5-phosphane;hydrochloride

C12H28ClOPS2 — CID 88692772

IUPAC2,2-dimethylbutyl-hydroxy-(2-methylpentylsulfanyl)-sulfanylidene-λ5-phosphane;hydrochloride
SMILESCCCC(C)CSP(O)(=S)CC(C)(C)CC.Cl
InChIInChI=1S/C12H27OPS2.ClH/c1-6-8-11(3)9-16-14(13,15)10-12(4,5)7-2;/h11H,6-10H2,1-5H3,(H,13,15);1H
InChIKeyXCAMJMFVDRMATC-UHFFFAOYSA-N
MW318.92 g/mol
LogP5.32
Rot. Bonds8

About 2,2-dimethylbutyl-hydroxy-(2-methylpentylsulfanyl)-sulfanylidene-λ5-phosphane;hydrochloride

2,2-dimethylbutyl-hydroxy-(2-methylpentylsulfanyl)-sulfanylidene-λ5-phosphane;hydrochloride (PubChem CID 88692772) has the molecular formula C12H28ClOPS2 and a molecular weight of 318.92 g/mol. Its IUPAC name is 2,2-dimethylbutyl-hydroxy-(2-methylpentylsulfanyl)-sulfanylidene-λ5-phosphane;hydrochloride.

Molecular Properties

Compound Name2,2-dimethylbutyl-hydroxy-(2-methylpentylsulfanyl)-sulfanylidene-λ5-phosphane;hydrochloride
PubChem CID88692772
Molecular FormulaC12H28ClOPS2
Molecular Weight318.92 g/mol
Exact Mass318.10
IUPAC Name2,2-dimethylbutyl-hydroxy-(2-methylpentylsulfanyl)-sulfanylidene-λ5-phosphane;hydrochloride
SMILESCCCC(C)CSP(O)(=S)CC(C)(C)CC.Cl
InChIInChI=1S/C12H27OPS2.ClH/c1-6-8-11(3)9-16-14(13,15)10-12(4,5)7-2;/h11H,6-10H2,1-5H3,(H,13,15);1H
InChIKeyXCAMJMFVDRMATC-UHFFFAOYSA-N
XLogP5.32
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.92
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylbutyl-hydroxy-(2-methylpentylsulfanyl)-sulfanylidene-λ5-phosphane;hydrochloride?
The IUPAC name of 2,2-dimethylbutyl-hydroxy-(2-methylpentylsulfanyl)-sulfanylidene-λ5-phosphane;hydrochloride (CID 88692772) is 2,2-dimethylbutyl-hydroxy-(2-methylpentylsulfanyl)-sulfanylidene-λ5-phosphane;hydrochloride.
What is the SMILES notation for 2,2-dimethylbutyl-hydroxy-(2-methylpentylsulfanyl)-sulfanylidene-λ5-phosphane;hydrochloride?
The canonical SMILES for 2,2-dimethylbutyl-hydroxy-(2-methylpentylsulfanyl)-sulfanylidene-λ5-phosphane;hydrochloride is CCCC(C)CSP(O)(=S)CC(C)(C)CC.Cl.
What is the InChIKey of 2,2-dimethylbutyl-hydroxy-(2-methylpentylsulfanyl)-sulfanylidene-λ5-phosphane;hydrochloride?
The InChIKey is XCAMJMFVDRMATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27OPS2.ClH/c1-6-8-11(3)9-16-14(13,15)10-12(4,5)7-2;/h11H,6-10H2,1-5H3,(H,13,15);1H.
What are the key properties of 2,2-dimethylbutyl-hydroxy-(2-methylpentylsulfanyl)-sulfanylidene-λ5-phosphane;hydrochloride?
2,2-dimethylbutyl-hydroxy-(2-methylpentylsulfanyl)-sulfanylidene-λ5-phosphane;hydrochloride has a molecular weight of 318.92 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylbutyl-hydroxy-(2-methylpentylsulfanyl)-sulfanylidene-λ5-phosphane;hydrochloride is sourced from PubChem (CID 88692772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).