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

C8H18O4S4 — CID 159854411

IUPACbutane-1,1-dithiol;bis(2-sulfanylacetic acid)
SMILESCCCC(S)S.O=C(O)CS.O=C(O)CS
InChIInChI=1S/C4H10S2.2C2H4O2S/c1-2-3-4(5)6;2*3-2(4)1-5/h4-6H,2-3H2,1H3;2*5H,1H2,(H,3,4)
InChIKeyNQINFZSIHLVOIG-UHFFFAOYSA-N
MW306.50 g/mol
LogP1.97
Rot. Bonds4

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

butane-1,1-dithiol;bis(2-sulfanylacetic acid) (PubChem CID 159854411) has the molecular formula C8H18O4S4 and a molecular weight of 306.50 g/mol. Its IUPAC name is butane-1,1-dithiol;bis(2-sulfanylacetic acid).

Molecular Properties

Compound Namebutane-1,1-dithiol;bis(2-sulfanylacetic acid)
PubChem CID159854411
Molecular FormulaC8H18O4S4
Molecular Weight306.50 g/mol
Exact Mass306.01
IUPAC Namebutane-1,1-dithiol;bis(2-sulfanylacetic acid)
SMILESCCCC(S)S.O=C(O)CS.O=C(O)CS
InChIInChI=1S/C4H10S2.2C2H4O2S/c1-2-3-4(5)6;2*3-2(4)1-5/h4-6H,2-3H2,1H3;2*5H,1H2,(H,3,4)
InChIKeyNQINFZSIHLVOIG-UHFFFAOYSA-N
XLogP1.97
TPSA74.60 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.50
LogP ≤ 51.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-sulfanylacetic acid;2-sulfanylbutanoic acid
CID 87126143
cobalt;2-sulfanylacetic acid
CID 88801503
manganese;2-sulfanylacetic acid
CID 175094975
CID 57473469
CID 57473469
2-sulfanylacetic acid;hydrochloride
CID 87316601
ethane-1,2-dithiol;bis(2-sulfanylacetic acid)
CID 19352306
strontium;hydride;2-sulfanylacetic acid
CID 173001383
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(2-sulfanylacetic acid)
CID 53442619
butane-1,1-diol;carbonic acid
CID 88634618
propanoic acid;bis(2-sulfanylhexanoic acid)
CID 157203259
3-sulfanylhenicosanoic acid
CID 57128835
2-sulfanyl-N-(sulfanylmethyl)pentanamide
CID 86074625

Frequently Asked Questions

What is the IUPAC name of butane-1,1-dithiol;bis(2-sulfanylacetic acid)?
The IUPAC name of butane-1,1-dithiol;bis(2-sulfanylacetic acid) (CID 159854411) is butane-1,1-dithiol;bis(2-sulfanylacetic acid).
What is the SMILES notation for butane-1,1-dithiol;bis(2-sulfanylacetic acid)?
The canonical SMILES for butane-1,1-dithiol;bis(2-sulfanylacetic acid) is CCCC(S)S.O=C(O)CS.O=C(O)CS.
What is the InChIKey of butane-1,1-dithiol;bis(2-sulfanylacetic acid)?
The InChIKey is NQINFZSIHLVOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10S2.2C2H4O2S/c1-2-3-4(5)6;2*3-2(4)1-5/h4-6H,2-3H2,1H3;2*5H,1H2,(H,3,4).
What are the key properties of butane-1,1-dithiol;bis(2-sulfanylacetic acid)?
butane-1,1-dithiol;bis(2-sulfanylacetic acid) has a molecular weight of 306.50 g/mol, XLogP of 1.97, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,1-dithiol;bis(2-sulfanylacetic acid) is sourced from PubChem (CID 159854411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).