2-methyl-4-sulfanyloxybutane-1,1,1,2,3,3,4,4-octathiol

C5H12OS9 — CID 146291911

IUPAC2-methyl-4-sulfanyloxybutane-1,1,1,2,3,3,4,4-octathiol
SMILESCC(S)(C(S)(S)S)C(S)(S)C(S)(S)OS
InChIInChI=1S/C5H12OS9/c1-2(7,5(12,13)14)3(8,9)4(10,11)6-15/h7-15H,1H3
InChIKeyBKSNCSHZUKFQQS-UHFFFAOYSA-N
MW376.75 g/mol
LogP3.05
Rot. Bonds4

About 2-methyl-4-sulfanyloxybutane-1,1,1,2,3,3,4,4-octathiol

2-methyl-4-sulfanyloxybutane-1,1,1,2,3,3,4,4-octathiol (PubChem CID 146291911) has the molecular formula C5H12OS9 and a molecular weight of 376.75 g/mol. Its IUPAC name is 2-methyl-4-sulfanyloxybutane-1,1,1,2,3,3,4,4-octathiol.

Molecular Properties

Compound Name2-methyl-4-sulfanyloxybutane-1,1,1,2,3,3,4,4-octathiol
PubChem CID146291911
Molecular FormulaC5H12OS9
Molecular Weight376.75 g/mol
Exact Mass375.84
IUPAC Name2-methyl-4-sulfanyloxybutane-1,1,1,2,3,3,4,4-octathiol
SMILESCC(S)(C(S)(S)S)C(S)(S)C(S)(S)OS
InChIInChI=1S/C5H12OS9/c1-2(7,5(12,13)14)3(8,9)4(10,11)6-15/h7-15H,1H3
InChIKeyBKSNCSHZUKFQQS-UHFFFAOYSA-N
XLogP3.05
TPSA9.23 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.75
LogP ≤ 53.05
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-sulfanyloxybutane-1,1,1,2,3,3,4,4-octathiol?
The IUPAC name of 2-methyl-4-sulfanyloxybutane-1,1,1,2,3,3,4,4-octathiol (CID 146291911) is 2-methyl-4-sulfanyloxybutane-1,1,1,2,3,3,4,4-octathiol.
What is the SMILES notation for 2-methyl-4-sulfanyloxybutane-1,1,1,2,3,3,4,4-octathiol?
The canonical SMILES for 2-methyl-4-sulfanyloxybutane-1,1,1,2,3,3,4,4-octathiol is CC(S)(C(S)(S)S)C(S)(S)C(S)(S)OS.
What is the InChIKey of 2-methyl-4-sulfanyloxybutane-1,1,1,2,3,3,4,4-octathiol?
The InChIKey is BKSNCSHZUKFQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12OS9/c1-2(7,5(12,13)14)3(8,9)4(10,11)6-15/h7-15H,1H3.
What are the key properties of 2-methyl-4-sulfanyloxybutane-1,1,1,2,3,3,4,4-octathiol?
2-methyl-4-sulfanyloxybutane-1,1,1,2,3,3,4,4-octathiol has a molecular weight of 376.75 g/mol, XLogP of 3.05, 4 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-sulfanyloxybutane-1,1,1,2,3,3,4,4-octathiol is sourced from PubChem (CID 146291911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).