2-methyl-2-[[(2-methyl-3H-furan-2-yl)methyldisulfanyl]methyl]-3H-furan

C12H18O2S2 — CID 87724796

IUPAC2-methyl-2-[[(2-methyl-3H-furan-2-yl)methyldisulfanyl]methyl]-3H-furan
SMILESCC1(CSSCC2(C)CC=CO2)CC=CO1
InChIInChI=1S/C12H18O2S2/c1-11(5-3-7-13-11)9-15-16-10-12(2)6-4-8-14-12/h3-4,7-8H,5-6,9-10H2,1-2H3
InChIKeyVGKQSHKHHFVJJR-UHFFFAOYSA-N
MW258.41 g/mol
LogP3.75
Rot. Bonds5

About 2-methyl-2-[[(2-methyl-3H-furan-2-yl)methyldisulfanyl]methyl]-3H-furan

2-methyl-2-[[(2-methyl-3H-furan-2-yl)methyldisulfanyl]methyl]-3H-furan (PubChem CID 87724796) has the molecular formula C12H18O2S2 and a molecular weight of 258.41 g/mol. Its IUPAC name is 2-methyl-2-[[(2-methyl-3H-furan-2-yl)methyldisulfanyl]methyl]-3H-furan.

Molecular Properties

Compound Name2-methyl-2-[[(2-methyl-3H-furan-2-yl)methyldisulfanyl]methyl]-3H-furan
PubChem CID87724796
Molecular FormulaC12H18O2S2
Molecular Weight258.41 g/mol
Exact Mass258.07
IUPAC Name2-methyl-2-[[(2-methyl-3H-furan-2-yl)methyldisulfanyl]methyl]-3H-furan
SMILESCC1(CSSCC2(C)CC=CO2)CC=CO1
InChIInChI=1S/C12H18O2S2/c1-11(5-3-7-13-11)9-15-16-10-12(2)6-4-8-14-12/h3-4,7-8H,5-6,9-10H2,1-2H3
InChIKeyVGKQSHKHHFVJJR-UHFFFAOYSA-N
XLogP3.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[(2-methyl-3H-furan-2-yl)methyldisulfanyl]methyl]-3H-furan?
The IUPAC name of 2-methyl-2-[[(2-methyl-3H-furan-2-yl)methyldisulfanyl]methyl]-3H-furan (CID 87724796) is 2-methyl-2-[[(2-methyl-3H-furan-2-yl)methyldisulfanyl]methyl]-3H-furan.
What is the SMILES notation for 2-methyl-2-[[(2-methyl-3H-furan-2-yl)methyldisulfanyl]methyl]-3H-furan?
The canonical SMILES for 2-methyl-2-[[(2-methyl-3H-furan-2-yl)methyldisulfanyl]methyl]-3H-furan is CC1(CSSCC2(C)CC=CO2)CC=CO1.
What is the InChIKey of 2-methyl-2-[[(2-methyl-3H-furan-2-yl)methyldisulfanyl]methyl]-3H-furan?
The InChIKey is VGKQSHKHHFVJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S2/c1-11(5-3-7-13-11)9-15-16-10-12(2)6-4-8-14-12/h3-4,7-8H,5-6,9-10H2,1-2H3.
What are the key properties of 2-methyl-2-[[(2-methyl-3H-furan-2-yl)methyldisulfanyl]methyl]-3H-furan?
2-methyl-2-[[(2-methyl-3H-furan-2-yl)methyldisulfanyl]methyl]-3H-furan has a molecular weight of 258.41 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[(2-methyl-3H-furan-2-yl)methyldisulfanyl]methyl]-3H-furan is sourced from PubChem (CID 87724796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).