disodium;3,4-diethylhexane-3,4-diol;bis(2-sulfanylacetate)

C14H28Na2O6S2 — CID 174650042

IUPACdisodium;3,4-diethylhexane-3,4-diol;bis(2-sulfanylacetate)
SMILESCCC(O)(CC)C(O)(CC)CC.O=C([O-])CS.O=C([O-])CS.[Na+].[Na+]
InChIInChI=1S/C10H22O2.2C2H4O2S.2Na/c1-5-9(11,6-2)10(12,7-3)8-4;2*3-2(4)1-5;;/h11-12H,5-8H2,1-4H3;2*5H,1H2,(H,3,4);;/q;;;2*+1/p-2
InChIKeyBGPVPKBBPIKPJP-UHFFFAOYSA-L
MW402.49 g/mol
LogP-6.57
Rot. Bonds7

About disodium;3,4-diethylhexane-3,4-diol;bis(2-sulfanylacetate)

disodium;3,4-diethylhexane-3,4-diol;bis(2-sulfanylacetate) (PubChem CID 174650042) has the molecular formula C14H28Na2O6S2 and a molecular weight of 402.49 g/mol. Its IUPAC name is disodium;3,4-diethylhexane-3,4-diol;bis(2-sulfanylacetate).

Molecular Properties

Compound Namedisodium;3,4-diethylhexane-3,4-diol;bis(2-sulfanylacetate)
PubChem CID174650042
Molecular FormulaC14H28Na2O6S2
Molecular Weight402.49 g/mol
Exact Mass402.11
IUPAC Namedisodium;3,4-diethylhexane-3,4-diol;bis(2-sulfanylacetate)
SMILESCCC(O)(CC)C(O)(CC)CC.O=C([O-])CS.O=C([O-])CS.[Na+].[Na+]
InChIInChI=1S/C10H22O2.2C2H4O2S.2Na/c1-5-9(11,6-2)10(12,7-3)8-4;2*3-2(4)1-5;;/h11-12H,5-8H2,1-4H3;2*5H,1H2,(H,3,4);;/q;;;2*+1/p-2
InChIKeyBGPVPKBBPIKPJP-UHFFFAOYSA-L
XLogP-6.57
TPSA120.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 5-6.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 21534
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calcium;bis(2-sulfanylacetate);hydrate
CID 139823840
trisodium;propanoate
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sodium;azane;2-sulfanylacetate;2-sulfanylacetic acid
CID 173410067
2-sulfanylacetate;tributylstannanylium
CID 161006550
trisodium;dodecane-1-thiol;2-hydroxypropane-1,2,3-tricarboxylate
CID 174870343
CID 175203237
CID 175203237
propanoate;tin(4+)
CID 167712674
propanoate;hydrate
CID 19032208
propanoate;uranium(4+)
CID 51035197
propanoate;rubidium(1+)
CID 23716263

Frequently Asked Questions

What is the IUPAC name of disodium;3,4-diethylhexane-3,4-diol;bis(2-sulfanylacetate)?
The IUPAC name of disodium;3,4-diethylhexane-3,4-diol;bis(2-sulfanylacetate) (CID 174650042) is disodium;3,4-diethylhexane-3,4-diol;bis(2-sulfanylacetate).
What is the SMILES notation for disodium;3,4-diethylhexane-3,4-diol;bis(2-sulfanylacetate)?
The canonical SMILES for disodium;3,4-diethylhexane-3,4-diol;bis(2-sulfanylacetate) is CCC(O)(CC)C(O)(CC)CC.O=C([O-])CS.O=C([O-])CS.[Na+].[Na+].
What is the InChIKey of disodium;3,4-diethylhexane-3,4-diol;bis(2-sulfanylacetate)?
The InChIKey is BGPVPKBBPIKPJP-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H22O2.2C2H4O2S.2Na/c1-5-9(11,6-2)10(12,7-3)8-4;2*3-2(4)1-5;;/h11-12H,5-8H2,1-4H3;2*5H,1H2,(H,3,4);;/q;;;2*+1/p-2.
What are the key properties of disodium;3,4-diethylhexane-3,4-diol;bis(2-sulfanylacetate)?
disodium;3,4-diethylhexane-3,4-diol;bis(2-sulfanylacetate) has a molecular weight of 402.49 g/mol, XLogP of -6.57, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3,4-diethylhexane-3,4-diol;bis(2-sulfanylacetate) is sourced from PubChem (CID 174650042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).