hydroxy-(4-methylpentoxy)-oxo-sulfanylidene-λ6-sulfane

C6H14O3S2 — CID 54479101

IUPAChydroxy-(4-methylpentoxy)-oxo-sulfanylidene-λ6-sulfane
SMILESCC(C)CCCOS(=O)(O)=S
InChIInChI=1S/C6H14O3S2/c1-6(2)4-3-5-9-11(7,8)10/h6H,3-5H2,1-2H3,(H,7,8,10)
InChIKeyXNSHJQJJUPMJQO-UHFFFAOYSA-N
MW198.31 g/mol
LogP1.57
Rot. Bonds5

About hydroxy-(4-methylpentoxy)-oxo-sulfanylidene-λ6-sulfane

hydroxy-(4-methylpentoxy)-oxo-sulfanylidene-λ6-sulfane (PubChem CID 54479101) has the molecular formula C6H14O3S2 and a molecular weight of 198.31 g/mol. Its IUPAC name is hydroxy-(4-methylpentoxy)-oxo-sulfanylidene-λ6-sulfane.

Molecular Properties

Compound Namehydroxy-(4-methylpentoxy)-oxo-sulfanylidene-λ6-sulfane
PubChem CID54479101
Molecular FormulaC6H14O3S2
Molecular Weight198.31 g/mol
Exact Mass198.04
IUPAC Namehydroxy-(4-methylpentoxy)-oxo-sulfanylidene-λ6-sulfane
SMILESCC(C)CCCOS(=O)(O)=S
InChIInChI=1S/C6H14O3S2/c1-6(2)4-3-5-9-11(7,8)10/h6H,3-5H2,1-2H3,(H,7,8,10)
InChIKeyXNSHJQJJUPMJQO-UHFFFAOYSA-N
XLogP1.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hydroxy-(4-methylpentoxy)-oxo-sulfanylidene-λ6-sulfane?
The IUPAC name of hydroxy-(4-methylpentoxy)-oxo-sulfanylidene-λ6-sulfane (CID 54479101) is hydroxy-(4-methylpentoxy)-oxo-sulfanylidene-λ6-sulfane.
What is the SMILES notation for hydroxy-(4-methylpentoxy)-oxo-sulfanylidene-λ6-sulfane?
The canonical SMILES for hydroxy-(4-methylpentoxy)-oxo-sulfanylidene-λ6-sulfane is CC(C)CCCOS(=O)(O)=S.
What is the InChIKey of hydroxy-(4-methylpentoxy)-oxo-sulfanylidene-λ6-sulfane?
The InChIKey is XNSHJQJJUPMJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3S2/c1-6(2)4-3-5-9-11(7,8)10/h6H,3-5H2,1-2H3,(H,7,8,10).
What are the key properties of hydroxy-(4-methylpentoxy)-oxo-sulfanylidene-λ6-sulfane?
hydroxy-(4-methylpentoxy)-oxo-sulfanylidene-λ6-sulfane has a molecular weight of 198.31 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-(4-methylpentoxy)-oxo-sulfanylidene-λ6-sulfane is sourced from PubChem (CID 54479101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).