sodium 3-(3-hydroxybutan-2-ylsulfanyl)butane-2-thiolate

C8H17NaOS2 — CID 23675904

IUPACsodium 3-(3-hydroxybutan-2-ylsulfanyl)butane-2-thiolate
SMILESCC(O)C(C)SC(C)C(C)[S-].[Na+]
InChIInChI=1S/C8H18OS2.Na/c1-5(9)7(3)11-8(4)6(2)10;/h5-10H,1-4H3;/q;+1/p-1
InChIKeyNOPPVMNVQAVKKJ-UHFFFAOYSA-M
MW216.35 g/mol
LogP-1.18
Rot. Bonds4

About sodium 3-(3-hydroxybutan-2-ylsulfanyl)butane-2-thiolate

sodium 3-(3-hydroxybutan-2-ylsulfanyl)butane-2-thiolate (PubChem CID 23675904) has the molecular formula C8H17NaOS2 and a molecular weight of 216.35 g/mol. Its IUPAC name is sodium 3-(3-hydroxybutan-2-ylsulfanyl)butane-2-thiolate.

Molecular Properties

Compound Namesodium 3-(3-hydroxybutan-2-ylsulfanyl)butane-2-thiolate
PubChem CID23675904
Molecular FormulaC8H17NaOS2
Molecular Weight216.35 g/mol
Exact Mass216.06
IUPAC Namesodium 3-(3-hydroxybutan-2-ylsulfanyl)butane-2-thiolate
SMILESCC(O)C(C)SC(C)C(C)[S-].[Na+]
InChIInChI=1S/C8H18OS2.Na/c1-5(9)7(3)11-8(4)6(2)10;/h5-10H,1-4H3;/q;+1/p-1
InChIKeyNOPPVMNVQAVKKJ-UHFFFAOYSA-M
XLogP-1.18
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 5-1.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 3-(3-hydroxybutan-2-ylsulfanyl)butane-2-thiolate?
The IUPAC name of sodium 3-(3-hydroxybutan-2-ylsulfanyl)butane-2-thiolate (CID 23675904) is sodium 3-(3-hydroxybutan-2-ylsulfanyl)butane-2-thiolate.
What is the SMILES notation for sodium 3-(3-hydroxybutan-2-ylsulfanyl)butane-2-thiolate?
The canonical SMILES for sodium 3-(3-hydroxybutan-2-ylsulfanyl)butane-2-thiolate is CC(O)C(C)SC(C)C(C)[S-].[Na+].
What is the InChIKey of sodium 3-(3-hydroxybutan-2-ylsulfanyl)butane-2-thiolate?
The InChIKey is NOPPVMNVQAVKKJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18OS2.Na/c1-5(9)7(3)11-8(4)6(2)10;/h5-10H,1-4H3;/q;+1/p-1.
What are the key properties of sodium 3-(3-hydroxybutan-2-ylsulfanyl)butane-2-thiolate?
sodium 3-(3-hydroxybutan-2-ylsulfanyl)butane-2-thiolate has a molecular weight of 216.35 g/mol, XLogP of -1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(3-hydroxybutan-2-ylsulfanyl)butane-2-thiolate is sourced from PubChem (CID 23675904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).