hydroxy-(2-methylpentylsulfanyl)-phenyl-sulfanylidene-λ5-phosphane;hydrochloride

C12H20ClOPS2 — CID 70475446

IUPAChydroxy-(2-methylpentylsulfanyl)-phenyl-sulfanylidene-λ5-phosphane;hydrochloride
SMILESCCCC(C)CSP(O)(=S)c1ccccc1.Cl
InChIInChI=1S/C12H19OPS2.ClH/c1-3-7-11(2)10-16-14(13,15)12-8-5-4-6-9-12;/h4-6,8-9,11H,3,7,10H2,1-2H3,(H,13,15);1H
InChIKeyPTNRUTSKIOSGIQ-UHFFFAOYSA-N
MW310.85 g/mol
LogP4.20
Rot. Bonds6

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

hydroxy-(2-methylpentylsulfanyl)-phenyl-sulfanylidene-λ5-phosphane;hydrochloride (PubChem CID 70475446) has the molecular formula C12H20ClOPS2 and a molecular weight of 310.85 g/mol. Its IUPAC name is hydroxy-(2-methylpentylsulfanyl)-phenyl-sulfanylidene-λ5-phosphane;hydrochloride.

Molecular Properties

Compound Namehydroxy-(2-methylpentylsulfanyl)-phenyl-sulfanylidene-λ5-phosphane;hydrochloride
PubChem CID70475446
Molecular FormulaC12H20ClOPS2
Molecular Weight310.85 g/mol
Exact Mass310.04
IUPAC Namehydroxy-(2-methylpentylsulfanyl)-phenyl-sulfanylidene-λ5-phosphane;hydrochloride
SMILESCCCC(C)CSP(O)(=S)c1ccccc1.Cl
InChIInChI=1S/C12H19OPS2.ClH/c1-3-7-11(2)10-16-14(13,15)12-8-5-4-6-9-12;/h4-6,8-9,11H,3,7,10H2,1-2H3,(H,13,15);1H
InChIKeyPTNRUTSKIOSGIQ-UHFFFAOYSA-N
XLogP4.20
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.85
LogP ≤ 54.20
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 hydroxy-(2-methylpentylsulfanyl)-phenyl-sulfanylidene-λ5-phosphane;hydrochloride?
The IUPAC name of hydroxy-(2-methylpentylsulfanyl)-phenyl-sulfanylidene-λ5-phosphane;hydrochloride (CID 70475446) is hydroxy-(2-methylpentylsulfanyl)-phenyl-sulfanylidene-λ5-phosphane;hydrochloride.
What is the SMILES notation for hydroxy-(2-methylpentylsulfanyl)-phenyl-sulfanylidene-λ5-phosphane;hydrochloride?
The canonical SMILES for hydroxy-(2-methylpentylsulfanyl)-phenyl-sulfanylidene-λ5-phosphane;hydrochloride is CCCC(C)CSP(O)(=S)c1ccccc1.Cl.
What is the InChIKey of hydroxy-(2-methylpentylsulfanyl)-phenyl-sulfanylidene-λ5-phosphane;hydrochloride?
The InChIKey is PTNRUTSKIOSGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19OPS2.ClH/c1-3-7-11(2)10-16-14(13,15)12-8-5-4-6-9-12;/h4-6,8-9,11H,3,7,10H2,1-2H3,(H,13,15);1H.
What are the key properties of hydroxy-(2-methylpentylsulfanyl)-phenyl-sulfanylidene-λ5-phosphane;hydrochloride?
hydroxy-(2-methylpentylsulfanyl)-phenyl-sulfanylidene-λ5-phosphane;hydrochloride has a molecular weight of 310.85 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-(2-methylpentylsulfanyl)-phenyl-sulfanylidene-λ5-phosphane;hydrochloride is sourced from PubChem (CID 70475446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).