bicyclo[3.1.1]hepta-1(6),2,4-triene;2-methyl-3-sulfanyl-3-sulfanylidenepropanoic acid

C11H12O2S2 — CID 175063042

IUPACbicyclo[3.1.1]hepta-1(6),2,4-triene;2-methyl-3-sulfanyl-3-sulfanylidenepropanoic acid
SMILESCC(C(=O)O)C(=S)S.c1cc2cc(c1)C2
InChIInChI=1S/C7H6.C4H6O2S2/c1-2-6-4-7(3-1)5-6;1-2(3(5)6)4(7)8/h1-4H,5H2;2H,1H3,(H,5,6)(H,7,8)
InChIKeyQWACNLXKXBMZLF-UHFFFAOYSA-N
MW240.35 g/mol
LogP2.56
Rot. Bonds2

About bicyclo[3.1.1]hepta-1(6),2,4-triene;2-methyl-3-sulfanyl-3-sulfanylidenepropanoic acid

bicyclo[3.1.1]hepta-1(6),2,4-triene;2-methyl-3-sulfanyl-3-sulfanylidenepropanoic acid (PubChem CID 175063042) has the molecular formula C11H12O2S2 and a molecular weight of 240.35 g/mol. Its IUPAC name is bicyclo[3.1.1]hepta-1(6),2,4-triene;2-methyl-3-sulfanyl-3-sulfanylidenepropanoic acid.

Molecular Properties

Compound Namebicyclo[3.1.1]hepta-1(6),2,4-triene;2-methyl-3-sulfanyl-3-sulfanylidenepropanoic acid
PubChem CID175063042
Molecular FormulaC11H12O2S2
Molecular Weight240.35 g/mol
Exact Mass240.03
IUPAC Namebicyclo[3.1.1]hepta-1(6),2,4-triene;2-methyl-3-sulfanyl-3-sulfanylidenepropanoic acid
SMILESCC(C(=O)O)C(=S)S.c1cc2cc(c1)C2
InChIInChI=1S/C7H6.C4H6O2S2/c1-2-6-4-7(3-1)5-6;1-2(3(5)6)4(7)8/h1-4H,5H2;2H,1H3,(H,5,6)(H,7,8)
InChIKeyQWACNLXKXBMZLF-UHFFFAOYSA-N
XLogP2.56
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-dithiocarboxysulfanylpropanoic acid
CID 175422335
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CID 170307681
2-[3-(1-aminopropan-2-yl)cyclobutyl]acetic acid;bicyclo[3.1.1]hepta-1(6),2,4-triene
CID 174493122
2-methylbenzenecarbodithioic acid;2-methylpropanoic acid
CID 89396194
2-[3-(dicarboxymethyl)phenyl]propanedioic acid
CID 90984289
methyl N-[17-(methoxycarbonylamino)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]carbamate
CID 102328667
2,6-ditert-butylphenol;2-methylpropanedioic acid
CID 158945163
bicyclo[3.1.0]hexa-1(6),2,4-triene;3-hydroxy-2-methylpropanoic acid
CID 175519098
2-(3-bromophenyl)-3-methylbutanoic acid
CID 23317028
3-(3-iodoanilino)-2-methyl-3-oxopropanoic acid
CID 114897091
(2S)-2-amino-3-methylbutanoic acid;3-oxabicyclo[3.3.1]nona-1(8),5(9),6-trien-2-one
CID 70493497
3-(3-bromophenyl)-2-methylbutanoic acid
CID 130820149

Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.1]hepta-1(6),2,4-triene;2-methyl-3-sulfanyl-3-sulfanylidenepropanoic acid?
The IUPAC name of bicyclo[3.1.1]hepta-1(6),2,4-triene;2-methyl-3-sulfanyl-3-sulfanylidenepropanoic acid (CID 175063042) is bicyclo[3.1.1]hepta-1(6),2,4-triene;2-methyl-3-sulfanyl-3-sulfanylidenepropanoic acid.
What is the SMILES notation for bicyclo[3.1.1]hepta-1(6),2,4-triene;2-methyl-3-sulfanyl-3-sulfanylidenepropanoic acid?
The canonical SMILES for bicyclo[3.1.1]hepta-1(6),2,4-triene;2-methyl-3-sulfanyl-3-sulfanylidenepropanoic acid is CC(C(=O)O)C(=S)S.c1cc2cc(c1)C2.
What is the InChIKey of bicyclo[3.1.1]hepta-1(6),2,4-triene;2-methyl-3-sulfanyl-3-sulfanylidenepropanoic acid?
The InChIKey is QWACNLXKXBMZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6.C4H6O2S2/c1-2-6-4-7(3-1)5-6;1-2(3(5)6)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-methyl-3-sulfanyl-3-sulfanylidenepropanoic acid?
bicyclo[3.1.1]hepta-1(6),2,4-triene;2-methyl-3-sulfanyl-3-sulfanylidenepropanoic acid has a molecular weight of 240.35 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.1]hepta-1(6),2,4-triene;2-methyl-3-sulfanyl-3-sulfanylidenepropanoic acid is sourced from PubChem (CID 175063042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).