ethane-1,2-dithiol;bis(2-sulfanylacetic acid)

C6H14O4S4 — CID 19352306

IUPACethane-1,2-dithiol;bis(2-sulfanylacetic acid)
SMILESO=C(O)CS.O=C(O)CS.SCCS
InChIInChI=1S/2C2H4O2S.C2H6S2/c2*3-2(4)1-5;3-1-2-4/h2*5H,1H2,(H,3,4);3-4H,1-2H2
InChIKeyMPGKILFVKVWQIA-UHFFFAOYSA-N
MW278.44 g/mol
LogP0.85
Rot. Bonds3

About ethane-1,2-dithiol;bis(2-sulfanylacetic acid)

ethane-1,2-dithiol;bis(2-sulfanylacetic acid) (PubChem CID 19352306) has the molecular formula C6H14O4S4 and a molecular weight of 278.44 g/mol. Its IUPAC name is ethane-1,2-dithiol;bis(2-sulfanylacetic acid).

Molecular Properties

Compound Nameethane-1,2-dithiol;bis(2-sulfanylacetic acid)
PubChem CID19352306
Molecular FormulaC6H14O4S4
Molecular Weight278.44 g/mol
Exact Mass277.98
IUPAC Nameethane-1,2-dithiol;bis(2-sulfanylacetic acid)
SMILESO=C(O)CS.O=C(O)CS.SCCS
InChIInChI=1S/2C2H4O2S.C2H6S2/c2*3-2(4)1-5;3-1-2-4/h2*5H,1H2,(H,3,4);3-4H,1-2H2
InChIKeyMPGKILFVKVWQIA-UHFFFAOYSA-N
XLogP0.85
TPSA74.60 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.44
LogP ≤ 50.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

cobalt;2-sulfanylacetic acid
CID 88801503
CID 57473469
CID 57473469
manganese;2-sulfanylacetic acid
CID 175094975
2-sulfanylacetic acid;hydrochloride
CID 87316601
strontium;hydride;2-sulfanylacetic acid
CID 173001383
2-oxo-2-sulfanylacetic acid;2-sulfanylacetic acid
CID 87248159
ethane-1,2-diamine;2-sulfanylacetic acid
CID 161137950
2-sulfanylacetic acid;sulfurous acid
CID 163597017
ethane-1,2-diol;bis(2-sulfanylacetic acid);hydrate
CID 175262329
2-chloroacetic acid;2-sulfanylacetic acid
CID 141375176
1,3-dihydroxypropan-2-one;bis(2-sulfanylacetic acid)
CID 88802606
2-sulfanylacetic acid;2-(2-sulfanylethoxy)ethanethiol
CID 174804995

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-dithiol;bis(2-sulfanylacetic acid)?
The IUPAC name of ethane-1,2-dithiol;bis(2-sulfanylacetic acid) (CID 19352306) is ethane-1,2-dithiol;bis(2-sulfanylacetic acid).
What is the SMILES notation for ethane-1,2-dithiol;bis(2-sulfanylacetic acid)?
The canonical SMILES for ethane-1,2-dithiol;bis(2-sulfanylacetic acid) is O=C(O)CS.O=C(O)CS.SCCS.
What is the InChIKey of ethane-1,2-dithiol;bis(2-sulfanylacetic acid)?
The InChIKey is MPGKILFVKVWQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C2H4O2S.C2H6S2/c2*3-2(4)1-5;3-1-2-4/h2*5H,1H2,(H,3,4);3-4H,1-2H2.
What are the key properties of ethane-1,2-dithiol;bis(2-sulfanylacetic acid)?
ethane-1,2-dithiol;bis(2-sulfanylacetic acid) has a molecular weight of 278.44 g/mol, XLogP of 0.85, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-dithiol;bis(2-sulfanylacetic acid) is sourced from PubChem (CID 19352306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).