3-methyl-5-pentoxyfuran-2-carbaldehyde;methylsulfinylmethane

C13H22O4S — CID 174554206

IUPAC3-methyl-5-pentoxyfuran-2-carbaldehyde;methylsulfinylmethane
SMILESCCCCCOc1cc(C)c(C=O)o1.CS(C)=O
InChIInChI=1S/C11H16O3.C2H6OS/c1-3-4-5-6-13-11-7-9(2)10(8-12)14-11;1-4(2)3/h7-8H,3-6H2,1-2H3;1-2H3
InChIKeyFTNNGGYUCYCFLZ-UHFFFAOYSA-N
MW274.38 g/mol
LogP2.96
Rot. Bonds6

About 3-methyl-5-pentoxyfuran-2-carbaldehyde;methylsulfinylmethane

3-methyl-5-pentoxyfuran-2-carbaldehyde;methylsulfinylmethane (PubChem CID 174554206) has the molecular formula C13H22O4S and a molecular weight of 274.38 g/mol. Its IUPAC name is 3-methyl-5-pentoxyfuran-2-carbaldehyde;methylsulfinylmethane.

Molecular Properties

Compound Name3-methyl-5-pentoxyfuran-2-carbaldehyde;methylsulfinylmethane
PubChem CID174554206
Molecular FormulaC13H22O4S
Molecular Weight274.38 g/mol
Exact Mass274.12
IUPAC Name3-methyl-5-pentoxyfuran-2-carbaldehyde;methylsulfinylmethane
SMILESCCCCCOc1cc(C)c(C=O)o1.CS(C)=O
InChIInChI=1S/C11H16O3.C2H6OS/c1-3-4-5-6-13-11-7-9(2)10(8-12)14-11;1-4(2)3/h7-8H,3-6H2,1-2H3;1-2H3
InChIKeyFTNNGGYUCYCFLZ-UHFFFAOYSA-N
XLogP2.96
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-5-(10-phenoxydecoxy)furan-2-carbaldehyde
CID 88613330
4,5-di(tridecoxy)furan-2-carbaldehyde
CID 177254430
7,19-dioctoxy-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
CID 58411019
3,5-didodecoxybenzaldehyde
CID 23127431
1,4-diheptoxy-2,5-dimethylbenzene
CID 59184182
ethane;2-hexoxy-1,3,5-trimethylbenzene
CID 143283157
4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(4-formyl-2,5-dioctoxyphenyl)ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxybenzaldehyde
CID 101201557
3,4,5-trihexoxybenzaldehyde
CID 15316903
6-ethyl-4-methyl-7-pentoxychromen-2-one
CID 86046228
6-decoxy-4-methylchromen-2-one
CID 3818631
25,26,27,28-tetrapentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarbaldehyde
CID 11498767
4-dodecoxy-6-methylpyran-2-one
CID 122182825

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-pentoxyfuran-2-carbaldehyde;methylsulfinylmethane?
The IUPAC name of 3-methyl-5-pentoxyfuran-2-carbaldehyde;methylsulfinylmethane (CID 174554206) is 3-methyl-5-pentoxyfuran-2-carbaldehyde;methylsulfinylmethane.
What is the SMILES notation for 3-methyl-5-pentoxyfuran-2-carbaldehyde;methylsulfinylmethane?
The canonical SMILES for 3-methyl-5-pentoxyfuran-2-carbaldehyde;methylsulfinylmethane is CCCCCOc1cc(C)c(C=O)o1.CS(C)=O.
What is the InChIKey of 3-methyl-5-pentoxyfuran-2-carbaldehyde;methylsulfinylmethane?
The InChIKey is FTNNGGYUCYCFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3.C2H6OS/c1-3-4-5-6-13-11-7-9(2)10(8-12)14-11;1-4(2)3/h7-8H,3-6H2,1-2H3;1-2H3.
What are the key properties of 3-methyl-5-pentoxyfuran-2-carbaldehyde;methylsulfinylmethane?
3-methyl-5-pentoxyfuran-2-carbaldehyde;methylsulfinylmethane has a molecular weight of 274.38 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-pentoxyfuran-2-carbaldehyde;methylsulfinylmethane is sourced from PubChem (CID 174554206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).