sodium (3Z)-hexa-1,3,5-triene-2-thiolate

C6H7NaS — CID 145184623

IUPACsodium (3Z)-hexa-1,3,5-triene-2-thiolate
SMILESC=C/C=C\C(=C)[S-].[Na+]
InChIInChI=1S/C6H8S.Na/c1-3-4-5-6(2)7;/h3-5,7H,1-2H2;/q;+1/p-1/b5-4-;
InChIKeyMBUIWQCVPNOTON-MKWAYWHRSA-M
MW134.18 g/mol
LogP-1.21
Rot. Bonds2

About sodium (3Z)-hexa-1,3,5-triene-2-thiolate

sodium (3Z)-hexa-1,3,5-triene-2-thiolate (PubChem CID 145184623) has the molecular formula C6H7NaS and a molecular weight of 134.18 g/mol. Its IUPAC name is sodium (3Z)-hexa-1,3,5-triene-2-thiolate.

Molecular Properties

Compound Namesodium (3Z)-hexa-1,3,5-triene-2-thiolate
PubChem CID145184623
Molecular FormulaC6H7NaS
Molecular Weight134.18 g/mol
Exact Mass134.02
IUPAC Namesodium (3Z)-hexa-1,3,5-triene-2-thiolate
SMILESC=C/C=C\C(=C)[S-].[Na+]
InChIInChI=1S/C6H8S.Na/c1-3-4-5-6(2)7;/h3-5,7H,1-2H2;/q;+1/p-1/b5-4-;
InChIKeyMBUIWQCVPNOTON-MKWAYWHRSA-M
XLogP-1.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.18
LogP ≤ 5-1.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium (3Z)-hexa-1,3,5-triene-2-thiolate?
The IUPAC name of sodium (3Z)-hexa-1,3,5-triene-2-thiolate (CID 145184623) is sodium (3Z)-hexa-1,3,5-triene-2-thiolate.
What is the SMILES notation for sodium (3Z)-hexa-1,3,5-triene-2-thiolate?
The canonical SMILES for sodium (3Z)-hexa-1,3,5-triene-2-thiolate is C=C/C=C\C(=C)[S-].[Na+].
What is the InChIKey of sodium (3Z)-hexa-1,3,5-triene-2-thiolate?
The InChIKey is MBUIWQCVPNOTON-MKWAYWHRSA-M. The full InChI is InChI=1S/C6H8S.Na/c1-3-4-5-6(2)7;/h3-5,7H,1-2H2;/q;+1/p-1/b5-4-;.
What are the key properties of sodium (3Z)-hexa-1,3,5-triene-2-thiolate?
sodium (3Z)-hexa-1,3,5-triene-2-thiolate has a molecular weight of 134.18 g/mol, XLogP of -1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3Z)-hexa-1,3,5-triene-2-thiolate is sourced from PubChem (CID 145184623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).