bicyclo[3.1.1]hepta-1(6),2,4-triene;2-dithiocarboxysulfanylpropanoic acid

C11H12O2S3 — CID 175422335

IUPACbicyclo[3.1.1]hepta-1(6),2,4-triene;2-dithiocarboxysulfanylpropanoic acid
SMILESCC(SC(=S)S)C(=O)O.c1cc2cc(c1)C2
InChIInChI=1S/C7H6.C4H6O2S3/c1-2-6-4-7(3-1)5-6;1-2(3(5)6)9-4(7)8/h1-4H,5H2;2H,1H3,(H,5,6)(H,7,8)
InChIKeyBUNFMBPMXPIKMH-UHFFFAOYSA-N
MW272.42 g/mol
LogP3.00
Rot. Bonds2

About bicyclo[3.1.1]hepta-1(6),2,4-triene;2-dithiocarboxysulfanylpropanoic acid

bicyclo[3.1.1]hepta-1(6),2,4-triene;2-dithiocarboxysulfanylpropanoic acid (PubChem CID 175422335) has the molecular formula C11H12O2S3 and a molecular weight of 272.42 g/mol. Its IUPAC name is bicyclo[3.1.1]hepta-1(6),2,4-triene;2-dithiocarboxysulfanylpropanoic acid.

Molecular Properties

Compound Namebicyclo[3.1.1]hepta-1(6),2,4-triene;2-dithiocarboxysulfanylpropanoic acid
PubChem CID175422335
Molecular FormulaC11H12O2S3
Molecular Weight272.42 g/mol
Exact Mass272.00
IUPAC Namebicyclo[3.1.1]hepta-1(6),2,4-triene;2-dithiocarboxysulfanylpropanoic acid
SMILESCC(SC(=S)S)C(=O)O.c1cc2cc(c1)C2
InChIInChI=1S/C7H6.C4H6O2S3/c1-2-6-4-7(3-1)5-6;1-2(3(5)6)9-4(7)8/h1-4H,5H2;2H,1H3,(H,5,6)(H,7,8)
InChIKeyBUNFMBPMXPIKMH-UHFFFAOYSA-N
XLogP3.00
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bicyclo[3.1.1]hepta-1(6),2,4-triene;2-methyl-3-sulfanyl-3-sulfanylidenepropanoic acid
CID 175063042
2-sulfanylpropanoic acid;3-thiabicyclo[3.3.1]nona-1(8),5(9),6-triene-2-thione
CID 170307681
(2S)-2-acetylsulfanylpropanoic acid
CID 10920663
heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-2-carboxylic acid
CID 22256293
azane;bicyclo[3.1.1]hepta-1(6),2,4-triene;pyridine
CID 174711718
2-[3-(1-aminopropan-2-yl)cyclobutyl]acetic acid;bicyclo[3.1.1]hepta-1(6),2,4-triene
CID 174493122
4-(benzenecarbonothioylsulfanyl)pentanoic acid
CID 150724433
2-[2-(carboxymethyl)phenyl]sulfanylpropanoic acid
CID 10444309
2-(2-carboxyethylsulfanylcarbothioylsulfanyl)propanoic acid
CID 59294185
2-[(2S)-2-benzamidopropanoyl]sulfanylpropanoic acid
CID 57080428
2-methylbenzenecarbodithioic acid;2-methylpropanoic acid
CID 89396194
2-[2-(benzyldisulfanyl)acetyl]sulfanylpropanoic acid
CID 141072785

Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.1]hepta-1(6),2,4-triene;2-dithiocarboxysulfanylpropanoic acid?
The IUPAC name of bicyclo[3.1.1]hepta-1(6),2,4-triene;2-dithiocarboxysulfanylpropanoic acid (CID 175422335) is bicyclo[3.1.1]hepta-1(6),2,4-triene;2-dithiocarboxysulfanylpropanoic acid.
What is the SMILES notation for bicyclo[3.1.1]hepta-1(6),2,4-triene;2-dithiocarboxysulfanylpropanoic acid?
The canonical SMILES for bicyclo[3.1.1]hepta-1(6),2,4-triene;2-dithiocarboxysulfanylpropanoic acid is CC(SC(=S)S)C(=O)O.c1cc2cc(c1)C2.
What is the InChIKey of bicyclo[3.1.1]hepta-1(6),2,4-triene;2-dithiocarboxysulfanylpropanoic acid?
The InChIKey is BUNFMBPMXPIKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6.C4H6O2S3/c1-2-6-4-7(3-1)5-6;1-2(3(5)6)9-4(7)8/h1-4H,5H2;2H,1H3,(H,5,6)(H,7,8).
What are the key properties of bicyclo[3.1.1]hepta-1(6),2,4-triene;2-dithiocarboxysulfanylpropanoic acid?
bicyclo[3.1.1]hepta-1(6),2,4-triene;2-dithiocarboxysulfanylpropanoic acid has a molecular weight of 272.42 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.1]hepta-1(6),2,4-triene;2-dithiocarboxysulfanylpropanoic acid is sourced from PubChem (CID 175422335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).