2-(hydroxymethyl)butane-1,4-diol;trihydroxy(sulfanylidene)-λ5-phosphane

C5H15O6PS — CID 87966428

IUPAC2-(hydroxymethyl)butane-1,4-diol;trihydroxy(sulfanylidene)-λ5-phosphane
SMILESOCCC(CO)CO.OP(O)(O)=S
InChIInChI=1S/C5H12O3.H3O3PS/c6-2-1-5(3-7)4-8;1-4(2,3)5/h5-8H,1-4H2;(H3,1,2,3,5)
InChIKeyMXNJUKJUGRQLHR-UHFFFAOYSA-N
MW234.21 g/mol
LogP-1.84
Rot. Bonds4

About 2-(hydroxymethyl)butane-1,4-diol;trihydroxy(sulfanylidene)-λ5-phosphane

2-(hydroxymethyl)butane-1,4-diol;trihydroxy(sulfanylidene)-λ5-phosphane (PubChem CID 87966428) has the molecular formula C5H15O6PS and a molecular weight of 234.21 g/mol. Its IUPAC name is 2-(hydroxymethyl)butane-1,4-diol;trihydroxy(sulfanylidene)-λ5-phosphane.

Molecular Properties

Compound Name2-(hydroxymethyl)butane-1,4-diol;trihydroxy(sulfanylidene)-λ5-phosphane
PubChem CID87966428
Molecular FormulaC5H15O6PS
Molecular Weight234.21 g/mol
Exact Mass234.03
IUPAC Name2-(hydroxymethyl)butane-1,4-diol;trihydroxy(sulfanylidene)-λ5-phosphane
SMILESOCCC(CO)CO.OP(O)(O)=S
InChIInChI=1S/C5H12O3.H3O3PS/c6-2-1-5(3-7)4-8;1-4(2,3)5/h5-8H,1-4H2;(H3,1,2,3,5)
InChIKeyMXNJUKJUGRQLHR-UHFFFAOYSA-N
XLogP-1.84
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500234.21
LogP ≤ 5-1.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

boric acid;2-(hydroxymethyl)butane-1,4-diol
CID 88776098
2-(hydroxymethyl)butane-1,4-diol;nitric acid
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CID 159368277
2-chloroprop-2-enoic acid;2-(hydroxymethyl)butane-1,4-diol
CID 87325012
2-(2,2-dimethylpropyl)butane-1,4-diol
CID 140997808
acetic acid;2-(hydroxymethyl)butane-1,4-diol;2-methylprop-2-enoic acid
CID 173453943
2-(hydroxymethyl)nonadecane-1,19-diol
CID 18361656
magnesium;hydride;trihydroxy(sulfanylidene)-λ5-phosphane
CID 174644502
sodium;hydride;pentakis(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 175387653
CID 59269692
CID 59269692
(2R)-2-heptylbutane-1,4-diol
CID 129405629
(2S)-2-octylbutane-1,4-diol
CID 71417147

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)butane-1,4-diol;trihydroxy(sulfanylidene)-λ5-phosphane?
The IUPAC name of 2-(hydroxymethyl)butane-1,4-diol;trihydroxy(sulfanylidene)-λ5-phosphane (CID 87966428) is 2-(hydroxymethyl)butane-1,4-diol;trihydroxy(sulfanylidene)-λ5-phosphane.
What is the SMILES notation for 2-(hydroxymethyl)butane-1,4-diol;trihydroxy(sulfanylidene)-λ5-phosphane?
The canonical SMILES for 2-(hydroxymethyl)butane-1,4-diol;trihydroxy(sulfanylidene)-λ5-phosphane is OCCC(CO)CO.OP(O)(O)=S.
What is the InChIKey of 2-(hydroxymethyl)butane-1,4-diol;trihydroxy(sulfanylidene)-λ5-phosphane?
The InChIKey is MXNJUKJUGRQLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O3.H3O3PS/c6-2-1-5(3-7)4-8;1-4(2,3)5/h5-8H,1-4H2;(H3,1,2,3,5).
What are the key properties of 2-(hydroxymethyl)butane-1,4-diol;trihydroxy(sulfanylidene)-λ5-phosphane?
2-(hydroxymethyl)butane-1,4-diol;trihydroxy(sulfanylidene)-λ5-phosphane has a molecular weight of 234.21 g/mol, XLogP of -1.84, 4 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)butane-1,4-diol;trihydroxy(sulfanylidene)-λ5-phosphane is sourced from PubChem (CID 87966428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).