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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Related Compounds

(3Z,7Z)-5,6-dimethylidenedeca-1,3,7,9-tetraene;methane
CID 156726265
hexa-1,3,5-trien-2-yl(trimethyl)azanium
CID 123638146
2-bromohexa-1,3,5-triene
CID 91549125
(3Z,8Z)-5,7-dimethylideneundeca-1,3,8,10-tetraene
CID 143096583
(3Z)-2-methylidenehexa-3,5-dien-1-imine
CID 145448043
6,6-dimethyl-5-methylidenehepta-1,3-diene
CID 72571250
6-methyl-5-methylidenehepta-1,3,6-triene
CID 54100301
trifluoro-[(3Z)-hexa-1,3,5-trien-2-yl]-λ4-sulfane
CID 143945193
(3Z)-hexa-1,3,5-triene-2-thiol;propa-1,2-diene
CID 144863707
2-methylsulfanylhexa-1,3,5-triene
CID 123672655
benzene;(3Z,7Z)-5,6-dimethylidenedeca-1,3,7,9-tetraene;ethane;methane
CID 164901853
(3Z,7Z)-2-fluoro-5,6-dimethylidenedeca-1,3,7,9-tetraene
CID 143982603

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).