methyl 2-(furan-2-ylmethylsulfanylcarbonylsulfanyl)acetate

C9H10O4S2 — CID 10467102

IUPACmethyl 2-(furan-2-ylmethylsulfanylcarbonylsulfanyl)acetate
SMILESCOC(=O)CSC(=O)SCc1ccco1
InChIInChI=1S/C9H10O4S2/c1-12-8(10)6-15-9(11)14-5-7-3-2-4-13-7/h2-4H,5-6H2,1H3
InChIKeyOVVPTFUMUHJXPQ-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.54
Rot. Bonds4

About methyl 2-(furan-2-ylmethylsulfanylcarbonylsulfanyl)acetate

methyl 2-(furan-2-ylmethylsulfanylcarbonylsulfanyl)acetate (PubChem CID 10467102) has the molecular formula C9H10O4S2 and a molecular weight of 246.31 g/mol. Its IUPAC name is methyl 2-(furan-2-ylmethylsulfanylcarbonylsulfanyl)acetate.

Molecular Properties

Compound Namemethyl 2-(furan-2-ylmethylsulfanylcarbonylsulfanyl)acetate
PubChem CID10467102
Molecular FormulaC9H10O4S2
Molecular Weight246.31 g/mol
Exact Mass246.00
IUPAC Namemethyl 2-(furan-2-ylmethylsulfanylcarbonylsulfanyl)acetate
SMILESCOC(=O)CSC(=O)SCc1ccco1
InChIInChI=1S/C9H10O4S2/c1-12-8(10)6-15-9(11)14-5-7-3-2-4-13-7/h2-4H,5-6H2,1H3
InChIKeyOVVPTFUMUHJXPQ-UHFFFAOYSA-N
XLogP2.54
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-(furan-2-ylmethylsulfanylcarbonylsulfanyl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-[2-(furan-2-ylmethylsulfanyl)acetyl]carbamate
CID 67704889
furan-2-ylmethylsulfanylformic acid
CID 87843424
furan-2-ylmethyl 2-acetylsulfanylacetate
CID 139696753
N-(cyanomethyl)-2-(furan-2-ylmethylsulfanyl)acetamide
CID 56794182
S-(furan-2-ylmethyl) 3-methylbut-2-enethioate
CID 57051934
methyl 2-[[2-(furan-2-ylmethylsulfanyl)acetyl]amino]benzoate
CID 112780982
furan-2-ylmethyl 2-methoxyacetate
CID 134852986
2-(furan-2-ylmethylsulfanyl)-N-(3-methylbutan-2-yl)acetamide
CID 112780782
S-(furan-2-ylmethyl) 3-oxo-3-phenylpropanethioate
CID 10730053
methyl 2-[3-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]acetate
CID 86804435
ethyl 5-(furan-2-ylmethylsulfanyl)-4-oxopentanoate
CID 103485680
methyl 2-amino-4-(furan-2-ylmethylsulfanyl)butanoate
CID 63034284

Frequently Asked Questions

What is the IUPAC name of methyl 2-(furan-2-ylmethylsulfanylcarbonylsulfanyl)acetate?
The IUPAC name of methyl 2-(furan-2-ylmethylsulfanylcarbonylsulfanyl)acetate (CID 10467102) is methyl 2-(furan-2-ylmethylsulfanylcarbonylsulfanyl)acetate.
What is the SMILES notation for methyl 2-(furan-2-ylmethylsulfanylcarbonylsulfanyl)acetate?
The canonical SMILES for methyl 2-(furan-2-ylmethylsulfanylcarbonylsulfanyl)acetate is COC(=O)CSC(=O)SCc1ccco1.
What is the InChIKey of methyl 2-(furan-2-ylmethylsulfanylcarbonylsulfanyl)acetate?
The InChIKey is OVVPTFUMUHJXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4S2/c1-12-8(10)6-15-9(11)14-5-7-3-2-4-13-7/h2-4H,5-6H2,1H3.
What are the key properties of methyl 2-(furan-2-ylmethylsulfanylcarbonylsulfanyl)acetate?
methyl 2-(furan-2-ylmethylsulfanylcarbonylsulfanyl)acetate has a molecular weight of 246.31 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(furan-2-ylmethylsulfanylcarbonylsulfanyl)acetate is sourced from PubChem (CID 10467102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).