3-methylheptane;sulfane;bis(trihydroxy(sulfanylidene)-λ5-phosphane)

C8H32O6P2S6 — CID 173302962

IUPAC3-methylheptane;sulfane;bis(trihydroxy(sulfanylidene)-λ5-phosphane)
SMILESCCCCC(C)CC.OP(O)(O)=S.OP(O)(O)=S.S.S.S.S
InChIInChI=1S/C8H18.2H3O3PS.4H2S/c1-4-6-7-8(3)5-2;2*1-4(2,3)5;;;;/h8H,4-7H2,1-3H3;2*(H3,1,2,3,5);4*1H2
InChIKeyIJXYOZCDRHAYHE-UHFFFAOYSA-N
MW478.69 g/mol
LogP2.05
Rot. Bonds4

About 3-methylheptane;sulfane;bis(trihydroxy(sulfanylidene)-λ5-phosphane)

3-methylheptane;sulfane;bis(trihydroxy(sulfanylidene)-λ5-phosphane) (PubChem CID 173302962) has the molecular formula C8H32O6P2S6 and a molecular weight of 478.69 g/mol. Its IUPAC name is 3-methylheptane;sulfane;bis(trihydroxy(sulfanylidene)-λ5-phosphane).

Molecular Properties

Compound Name3-methylheptane;sulfane;bis(trihydroxy(sulfanylidene)-λ5-phosphane)
PubChem CID173302962
Molecular FormulaC8H32O6P2S6
Molecular Weight478.69 g/mol
Exact Mass478.00
IUPAC Name3-methylheptane;sulfane;bis(trihydroxy(sulfanylidene)-λ5-phosphane)
SMILESCCCCC(C)CC.OP(O)(O)=S.OP(O)(O)=S.S.S.S.S
InChIInChI=1S/C8H18.2H3O3PS.4H2S/c1-4-6-7-8(3)5-2;2*1-4(2,3)5;;;;/h8H,4-7H2,1-3H3;2*(H3,1,2,3,5);4*1H2
InChIKeyIJXYOZCDRHAYHE-UHFFFAOYSA-N
XLogP2.05
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.69
LogP ≤ 52.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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zinc;3-methanidylheptane;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane)
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Frequently Asked Questions

What is the IUPAC name of 3-methylheptane;sulfane;bis(trihydroxy(sulfanylidene)-λ5-phosphane)?
The IUPAC name of 3-methylheptane;sulfane;bis(trihydroxy(sulfanylidene)-λ5-phosphane) (CID 173302962) is 3-methylheptane;sulfane;bis(trihydroxy(sulfanylidene)-λ5-phosphane).
What is the SMILES notation for 3-methylheptane;sulfane;bis(trihydroxy(sulfanylidene)-λ5-phosphane)?
The canonical SMILES for 3-methylheptane;sulfane;bis(trihydroxy(sulfanylidene)-λ5-phosphane) is CCCCC(C)CC.OP(O)(O)=S.OP(O)(O)=S.S.S.S.S.
What is the InChIKey of 3-methylheptane;sulfane;bis(trihydroxy(sulfanylidene)-λ5-phosphane)?
The InChIKey is IJXYOZCDRHAYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18.2H3O3PS.4H2S/c1-4-6-7-8(3)5-2;2*1-4(2,3)5;;;;/h8H,4-7H2,1-3H3;2*(H3,1,2,3,5);4*1H2.
What are the key properties of 3-methylheptane;sulfane;bis(trihydroxy(sulfanylidene)-λ5-phosphane)?
3-methylheptane;sulfane;bis(trihydroxy(sulfanylidene)-λ5-phosphane) has a molecular weight of 478.69 g/mol, XLogP of 2.05, 4 rotatable bonds, 6 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylheptane;sulfane;bis(trihydroxy(sulfanylidene)-λ5-phosphane) is sourced from PubChem (CID 173302962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).