1-diethoxyphosphinothioylsulfanyl-2-methylpropane-1-thiol

C8H19O2PS3 — CID 23616274

IUPAC1-diethoxyphosphinothioylsulfanyl-2-methylpropane-1-thiol
SMILESCCOP(=S)(OCC)SC(S)C(C)C
InChIInChI=1S/C8H19O2PS3/c1-5-9-11(13,10-6-2)14-8(12)7(3)4/h7-8,12H,5-6H2,1-4H3
InChIKeyCVSRBUDEROCEKP-UHFFFAOYSA-N
MW274.41 g/mol
LogP3.93
Rot. Bonds7

About 1-diethoxyphosphinothioylsulfanyl-2-methylpropane-1-thiol

1-diethoxyphosphinothioylsulfanyl-2-methylpropane-1-thiol (PubChem CID 23616274) has the molecular formula C8H19O2PS3 and a molecular weight of 274.41 g/mol. Its IUPAC name is 1-diethoxyphosphinothioylsulfanyl-2-methylpropane-1-thiol.

Molecular Properties

Compound Name1-diethoxyphosphinothioylsulfanyl-2-methylpropane-1-thiol
PubChem CID23616274
Molecular FormulaC8H19O2PS3
Molecular Weight274.41 g/mol
Exact Mass274.03
IUPAC Name1-diethoxyphosphinothioylsulfanyl-2-methylpropane-1-thiol
SMILESCCOP(=S)(OCC)SC(S)C(C)C
InChIInChI=1S/C8H19O2PS3/c1-5-9-11(13,10-6-2)14-8(12)7(3)4/h7-8,12H,5-6H2,1-4H3
InChIKeyCVSRBUDEROCEKP-UHFFFAOYSA-N
XLogP3.93
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphinothioylsulfanyl-2-methylpropane-1-thiol?
The IUPAC name of 1-diethoxyphosphinothioylsulfanyl-2-methylpropane-1-thiol (CID 23616274) is 1-diethoxyphosphinothioylsulfanyl-2-methylpropane-1-thiol.
What is the SMILES notation for 1-diethoxyphosphinothioylsulfanyl-2-methylpropane-1-thiol?
The canonical SMILES for 1-diethoxyphosphinothioylsulfanyl-2-methylpropane-1-thiol is CCOP(=S)(OCC)SC(S)C(C)C.
What is the InChIKey of 1-diethoxyphosphinothioylsulfanyl-2-methylpropane-1-thiol?
The InChIKey is CVSRBUDEROCEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19O2PS3/c1-5-9-11(13,10-6-2)14-8(12)7(3)4/h7-8,12H,5-6H2,1-4H3.
What are the key properties of 1-diethoxyphosphinothioylsulfanyl-2-methylpropane-1-thiol?
1-diethoxyphosphinothioylsulfanyl-2-methylpropane-1-thiol has a molecular weight of 274.41 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphinothioylsulfanyl-2-methylpropane-1-thiol is sourced from PubChem (CID 23616274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).