4-[2-[(5-carboxy-2-methylfuran-3-yl)methylsulfanyl]ethylsulfanylmethyl]-5-methylfuran-2-carboxylic acid

C16H18O6S2 — CID 21231587

IUPAC4-[2-[(5-carboxy-2-methylfuran-3-yl)methylsulfanyl]ethylsulfanylmethyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CSCCSCc1cc(C(=O)O)oc1C
InChIInChI=1S/C16H18O6S2/c1-9-11(5-13(21-9)15(17)18)7-23-3-4-24-8-12-6-14(16(19)20)22-10(12)2/h5-6H,3-4,7-8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyYKFWKTKTPWOQKV-UHFFFAOYSA-N
MW370.45 g/mol
LogP4.05
Rot. Bonds9

About 4-[2-[(5-carboxy-2-methylfuran-3-yl)methylsulfanyl]ethylsulfanylmethyl]-5-methylfuran-2-carboxylic acid

4-[2-[(5-carboxy-2-methylfuran-3-yl)methylsulfanyl]ethylsulfanylmethyl]-5-methylfuran-2-carboxylic acid (PubChem CID 21231587) has the molecular formula C16H18O6S2 and a molecular weight of 370.45 g/mol. Its IUPAC name is 4-[2-[(5-carboxy-2-methylfuran-3-yl)methylsulfanyl]ethylsulfanylmethyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-[(5-carboxy-2-methylfuran-3-yl)methylsulfanyl]ethylsulfanylmethyl]-5-methylfuran-2-carboxylic acid
PubChem CID21231587
Molecular FormulaC16H18O6S2
Molecular Weight370.45 g/mol
Exact Mass370.05
IUPAC Name4-[2-[(5-carboxy-2-methylfuran-3-yl)methylsulfanyl]ethylsulfanylmethyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CSCCSCc1cc(C(=O)O)oc1C
InChIInChI=1S/C16H18O6S2/c1-9-11(5-13(21-9)15(17)18)7-23-3-4-24-8-12-6-14(16(19)20)22-10(12)2/h5-6H,3-4,7-8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyYKFWKTKTPWOQKV-UHFFFAOYSA-N
XLogP4.05
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2-carboxyethylsulfanylmethyl)-5-methylfuran-2-carboxylic acid
CID 121230520
4-(2,3-dihydroxypropylsulfanylmethyl)-5-methylfuran-2-carboxylic acid
CID 79683440
4-[(3-acetyl-5-methylfuran-2-yl)methylsulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 90126077
5-methyl-4-(3-methylbutan-2-ylsulfanylmethyl)furan-2-carboxylic acid
CID 107746259
4-(3-hydroxybutan-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylic acid
CID 107770126
4-(3-hydroxypropylsulfanylmethyl)-5-methylfuran-2-carbohydrazide
CID 66126413
4-(4-hydroxybutan-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylic acid
CID 66104366
4-[(2-chlorophenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 22687747
4-[(3-amino-2-methylphenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 79143661
4-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 79511384
4-[(4-amino-2-chlorophenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 55054156
5-methyl-4-[(2-methyloxolan-3-yl)sulfanylmethyl]furan-2-carboxylic acid
CID 107746094

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-carboxy-2-methylfuran-3-yl)methylsulfanyl]ethylsulfanylmethyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[2-[(5-carboxy-2-methylfuran-3-yl)methylsulfanyl]ethylsulfanylmethyl]-5-methylfuran-2-carboxylic acid (CID 21231587) is 4-[2-[(5-carboxy-2-methylfuran-3-yl)methylsulfanyl]ethylsulfanylmethyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[2-[(5-carboxy-2-methylfuran-3-yl)methylsulfanyl]ethylsulfanylmethyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[2-[(5-carboxy-2-methylfuran-3-yl)methylsulfanyl]ethylsulfanylmethyl]-5-methylfuran-2-carboxylic acid is Cc1oc(C(=O)O)cc1CSCCSCc1cc(C(=O)O)oc1C.
What is the InChIKey of 4-[2-[(5-carboxy-2-methylfuran-3-yl)methylsulfanyl]ethylsulfanylmethyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is YKFWKTKTPWOQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O6S2/c1-9-11(5-13(21-9)15(17)18)7-23-3-4-24-8-12-6-14(16(19)20)22-10(12)2/h5-6H,3-4,7-8H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 4-[2-[(5-carboxy-2-methylfuran-3-yl)methylsulfanyl]ethylsulfanylmethyl]-5-methylfuran-2-carboxylic acid?
4-[2-[(5-carboxy-2-methylfuran-3-yl)methylsulfanyl]ethylsulfanylmethyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 370.45 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5-carboxy-2-methylfuran-3-yl)methylsulfanyl]ethylsulfanylmethyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 21231587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).