2,2-bis(hydroxymethyl)butyl 2,2-bis(sulfanyl)-2-sulfanyloxyacetate

C8H16O5S3 — CID 87135604

IUPAC2,2-bis(hydroxymethyl)butyl 2,2-bis(sulfanyl)-2-sulfanyloxyacetate
SMILESCCC(CO)(CO)COC(=O)C(S)(S)OS
InChIInChI=1S/C8H16O5S3/c1-2-7(3-9,4-10)5-12-6(11)8(14,15)13-16/h9-10,14-16H,2-5H2,1H3
InChIKeyXZEVSIMZTNKDDW-UHFFFAOYSA-N
MW288.41 g/mol
LogP0.29
Rot. Bonds7

About 2,2-bis(hydroxymethyl)butyl 2,2-bis(sulfanyl)-2-sulfanyloxyacetate

2,2-bis(hydroxymethyl)butyl 2,2-bis(sulfanyl)-2-sulfanyloxyacetate (PubChem CID 87135604) has the molecular formula C8H16O5S3 and a molecular weight of 288.41 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)butyl 2,2-bis(sulfanyl)-2-sulfanyloxyacetate.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)butyl 2,2-bis(sulfanyl)-2-sulfanyloxyacetate
PubChem CID87135604
Molecular FormulaC8H16O5S3
Molecular Weight288.41 g/mol
Exact Mass288.02
IUPAC Name2,2-bis(hydroxymethyl)butyl 2,2-bis(sulfanyl)-2-sulfanyloxyacetate
SMILESCCC(CO)(CO)COC(=O)C(S)(S)OS
InChIInChI=1S/C8H16O5S3/c1-2-7(3-9,4-10)5-12-6(11)8(14,15)13-16/h9-10,14-16H,2-5H2,1H3
InChIKeyXZEVSIMZTNKDDW-UHFFFAOYSA-N
XLogP0.29
TPSA75.99 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 50.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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 2,2-bis(hydroxymethyl)butyl 2,2-bis(sulfanyl)-2-sulfanyloxyacetate?
The IUPAC name of 2,2-bis(hydroxymethyl)butyl 2,2-bis(sulfanyl)-2-sulfanyloxyacetate (CID 87135604) is 2,2-bis(hydroxymethyl)butyl 2,2-bis(sulfanyl)-2-sulfanyloxyacetate.
What is the SMILES notation for 2,2-bis(hydroxymethyl)butyl 2,2-bis(sulfanyl)-2-sulfanyloxyacetate?
The canonical SMILES for 2,2-bis(hydroxymethyl)butyl 2,2-bis(sulfanyl)-2-sulfanyloxyacetate is CCC(CO)(CO)COC(=O)C(S)(S)OS.
What is the InChIKey of 2,2-bis(hydroxymethyl)butyl 2,2-bis(sulfanyl)-2-sulfanyloxyacetate?
The InChIKey is XZEVSIMZTNKDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O5S3/c1-2-7(3-9,4-10)5-12-6(11)8(14,15)13-16/h9-10,14-16H,2-5H2,1H3.
What are the key properties of 2,2-bis(hydroxymethyl)butyl 2,2-bis(sulfanyl)-2-sulfanyloxyacetate?
2,2-bis(hydroxymethyl)butyl 2,2-bis(sulfanyl)-2-sulfanyloxyacetate has a molecular weight of 288.41 g/mol, XLogP of 0.29, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)butyl 2,2-bis(sulfanyl)-2-sulfanyloxyacetate is sourced from PubChem (CID 87135604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).