(2-methylfuran-3-yl)sulfanyl acetate

C7H8O3S — CID 174510836

IUPAC(2-methylfuran-3-yl)sulfanyl acetate
SMILESCC(=O)OSc1ccoc1C
InChIInChI=1S/C7H8O3S/c1-5-7(3-4-9-5)11-10-6(2)8/h3-4H,1-2H3
InChIKeyHYNIPJGQURPDAI-UHFFFAOYSA-N
MW172.20 g/mol
LogP2.16
Rot. Bonds2

About (2-methylfuran-3-yl)sulfanyl acetate

(2-methylfuran-3-yl)sulfanyl acetate (PubChem CID 174510836) has the molecular formula C7H8O3S and a molecular weight of 172.20 g/mol. Its IUPAC name is (2-methylfuran-3-yl)sulfanyl acetate.

Molecular Properties

Compound Name(2-methylfuran-3-yl)sulfanyl acetate
PubChem CID174510836
Molecular FormulaC7H8O3S
Molecular Weight172.20 g/mol
Exact Mass172.02
IUPAC Name(2-methylfuran-3-yl)sulfanyl acetate
SMILESCC(=O)OSc1ccoc1C
InChIInChI=1S/C7H8O3S/c1-5-7(3-4-9-5)11-10-6(2)8/h3-4H,1-2H3
InChIKeyHYNIPJGQURPDAI-UHFFFAOYSA-N
XLogP2.16
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-[(2-methylfuran-3-yl)disulfanyl]furan
CID 526624
(Z)-3-methyl-4-(2-methylfuran-3-yl)sulfanylbut-2-enoic acid
CID 107779015
methyl 3-(2-methylfuran-3-yl)sulfanylbutanoate
CID 107779007
methyl (E)-2-methyl-4-(2-methylfuran-3-yl)sulfanylbut-2-enoate
CID 104922731
ethyl 2-methyl-3-(2-methylfuran-3-yl)sulfanylpropanoate
CID 107779061
2-methyl-3-(2-methylfuran-3-yl)sulfanylpropanoic acid
CID 107779054
(2-methylfuran-3-yl)methyl acetate
CID 71480019
2,2-dimethyl-3-(2-methylfuran-3-yl)sulfanylpropanoic acid
CID 107779028
2-(2-methylfuran-3-yl)sulfanylpentanoic acid
CID 107779094
6-(2-methylfuran-3-yl)sulfanylhexan-3-one
CID 104922699
2-methyl-N-(2-methylpropoxy)furan-3-carboxamide
CID 115409998
methyl 2-methyl-2-(methylamino)-3-(2-methylfuran-3-yl)sulfanylpropanoate
CID 107782218

Frequently Asked Questions

What is the IUPAC name of (2-methylfuran-3-yl)sulfanyl acetate?
The IUPAC name of (2-methylfuran-3-yl)sulfanyl acetate (CID 174510836) is (2-methylfuran-3-yl)sulfanyl acetate.
What is the SMILES notation for (2-methylfuran-3-yl)sulfanyl acetate?
The canonical SMILES for (2-methylfuran-3-yl)sulfanyl acetate is CC(=O)OSc1ccoc1C.
What is the InChIKey of (2-methylfuran-3-yl)sulfanyl acetate?
The InChIKey is HYNIPJGQURPDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S/c1-5-7(3-4-9-5)11-10-6(2)8/h3-4H,1-2H3.
What are the key properties of (2-methylfuran-3-yl)sulfanyl acetate?
(2-methylfuran-3-yl)sulfanyl acetate has a molecular weight of 172.20 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylfuran-3-yl)sulfanyl acetate is sourced from PubChem (CID 174510836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).