bis(furan-2-carbothioic S-acid);hydrochloride

C10H9ClO4S2 — CID 122655797

IUPACbis(furan-2-carbothioic S-acid);hydrochloride
SMILESCl.O=C(S)c1ccco1.O=C(S)c1ccco1
InChIInChI=1S/2C5H4O2S.ClH/c2*6-5(8)4-2-1-3-7-4;/h2*1-3H,(H,6,8);1H
InChIKeyNDOBVPCLNFXOQB-UHFFFAOYSA-N
MW292.77 g/mol
LogP3.12
Rot. Bonds2

About bis(furan-2-carbothioic S-acid);hydrochloride

bis(furan-2-carbothioic S-acid);hydrochloride (PubChem CID 122655797) has the molecular formula C10H9ClO4S2 and a molecular weight of 292.77 g/mol. Its IUPAC name is bis(furan-2-carbothioic S-acid);hydrochloride.

Molecular Properties

Compound Namebis(furan-2-carbothioic S-acid);hydrochloride
PubChem CID122655797
Molecular FormulaC10H9ClO4S2
Molecular Weight292.77 g/mol
Exact Mass291.96
IUPAC Namebis(furan-2-carbothioic S-acid);hydrochloride
SMILESCl.O=C(S)c1ccco1.O=C(S)c1ccco1
InChIInChI=1S/2C5H4O2S.ClH/c2*6-5(8)4-2-1-3-7-4;/h2*1-3H,(H,6,8);1H
InChIKeyNDOBVPCLNFXOQB-UHFFFAOYSA-N
XLogP3.12
TPSA60.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(furan-2-yl)-2-oxoethanethioic S-acid
CID 171037460
zinc furan-2-carboxylic acid
CID 25022579
furan-2-carboxylic acid;gold
CID 174701575
furan-2-carboxylic acid;silver
CID 87285311
furan-2-yl(phosphanyl)methanone
CID 151549332
cesium furan-2-carboxylate
CID 140900702
sodium furan-2-carboxylate
CID 19205589
Se-(furan-2-carbonyl) furan-2-carboselenoate
CID 10967528
Se-(furan-2-carbonylselanyl) furan-2-carboselenoate
CID 14909312
chromium(3+);tris(furan-2-carboxylate)
CID 158568014
bis(furan-2-carbonyl)phosphanyl-(furan-2-yl)methanone
CID 18432898
1,4-bis(furan-2-yl)-2,3-dihydroxybutane-1,4-dione
CID 121014452

Frequently Asked Questions

What is the IUPAC name of bis(furan-2-carbothioic S-acid);hydrochloride?
The IUPAC name of bis(furan-2-carbothioic S-acid);hydrochloride (CID 122655797) is bis(furan-2-carbothioic S-acid);hydrochloride.
What is the SMILES notation for bis(furan-2-carbothioic S-acid);hydrochloride?
The canonical SMILES for bis(furan-2-carbothioic S-acid);hydrochloride is Cl.O=C(S)c1ccco1.O=C(S)c1ccco1.
What is the InChIKey of bis(furan-2-carbothioic S-acid);hydrochloride?
The InChIKey is NDOBVPCLNFXOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H4O2S.ClH/c2*6-5(8)4-2-1-3-7-4;/h2*1-3H,(H,6,8);1H.
What are the key properties of bis(furan-2-carbothioic S-acid);hydrochloride?
bis(furan-2-carbothioic S-acid);hydrochloride has a molecular weight of 292.77 g/mol, XLogP of 3.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(furan-2-carbothioic S-acid);hydrochloride is sourced from PubChem (CID 122655797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).