acetic acid;2,2-bis(ethylsulfanyl)acetic acid

C8H16O4S2 — CID 88803387

IUPACacetic acid;2,2-bis(ethylsulfanyl)acetic acid
SMILESCC(=O)O.CCSC(SCC)C(=O)O
InChIInChI=1S/C6H12O2S2.C2H4O2/c1-3-9-6(5(7)8)10-4-2;1-2(3)4/h6H,3-4H2,1-2H3,(H,7,8);1H3,(H,3,4)
InChIKeySJCAMSRINOUUBQ-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.99
Rot. Bonds5

About acetic acid;2,2-bis(ethylsulfanyl)acetic acid

acetic acid;2,2-bis(ethylsulfanyl)acetic acid (PubChem CID 88803387) has the molecular formula C8H16O4S2 and a molecular weight of 240.35 g/mol. Its IUPAC name is acetic acid;2,2-bis(ethylsulfanyl)acetic acid.

Molecular Properties

Compound Nameacetic acid;2,2-bis(ethylsulfanyl)acetic acid
PubChem CID88803387
Molecular FormulaC8H16O4S2
Molecular Weight240.35 g/mol
Exact Mass240.05
IUPAC Nameacetic acid;2,2-bis(ethylsulfanyl)acetic acid
SMILESCC(=O)O.CCSC(SCC)C(=O)O
InChIInChI=1S/C6H12O2S2.C2H4O2/c1-3-9-6(5(7)8)10-4-2;1-2(3)4/h6H,3-4H2,1-2H3,(H,7,8);1H3,(H,3,4)
InChIKeySJCAMSRINOUUBQ-UHFFFAOYSA-N
XLogP1.99
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 173127482
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acetic acid;azane
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(1-ethylsulfanyl-2-oxopropyl) acetate
CID 131862617
acetic acid;tetraethylphosphanium
CID 159003626
acetic acid;decane
CID 172853582
acetic acid;nonane
CID 174272180
acetic acid;2-methylbutane
CID 172862544
acetic acid;chromium;tetrahydrate
CID 173392510
acetic acid;azane;propan-2-one
CID 174728402
acetic acid;azane;zirconium
CID 173280365
acetic acid;oxophosphane
CID 175588110

Frequently Asked Questions

What is the IUPAC name of acetic acid;2,2-bis(ethylsulfanyl)acetic acid?
The IUPAC name of acetic acid;2,2-bis(ethylsulfanyl)acetic acid (CID 88803387) is acetic acid;2,2-bis(ethylsulfanyl)acetic acid.
What is the SMILES notation for acetic acid;2,2-bis(ethylsulfanyl)acetic acid?
The canonical SMILES for acetic acid;2,2-bis(ethylsulfanyl)acetic acid is CC(=O)O.CCSC(SCC)C(=O)O.
What is the InChIKey of acetic acid;2,2-bis(ethylsulfanyl)acetic acid?
The InChIKey is SJCAMSRINOUUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2S2.C2H4O2/c1-3-9-6(5(7)8)10-4-2;1-2(3)4/h6H,3-4H2,1-2H3,(H,7,8);1H3,(H,3,4).
What are the key properties of acetic acid;2,2-bis(ethylsulfanyl)acetic acid?
acetic acid;2,2-bis(ethylsulfanyl)acetic acid has a molecular weight of 240.35 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2,2-bis(ethylsulfanyl)acetic acid is sourced from PubChem (CID 88803387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).