4,4-bis(methylsulfanyl)-2,3-dihydrochromene-6-carbaldehyde

C12H14O2S2 — CID 57071560

IUPAC4,4-bis(methylsulfanyl)-2,3-dihydrochromene-6-carbaldehyde
SMILESCSC1(SC)CCOc2ccc(C=O)cc21
InChIInChI=1S/C12H14O2S2/c1-15-12(16-2)5-6-14-11-4-3-9(8-13)7-10(11)12/h3-4,7-8H,5-6H2,1-2H3
InChIKeyKHFIUQAMORVZAO-UHFFFAOYSA-N
MW254.38 g/mol
LogP3.16
Rot. Bonds3

About 4,4-bis(methylsulfanyl)-2,3-dihydrochromene-6-carbaldehyde

4,4-bis(methylsulfanyl)-2,3-dihydrochromene-6-carbaldehyde (PubChem CID 57071560) has the molecular formula C12H14O2S2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 4,4-bis(methylsulfanyl)-2,3-dihydrochromene-6-carbaldehyde.

Molecular Properties

Compound Name4,4-bis(methylsulfanyl)-2,3-dihydrochromene-6-carbaldehyde
PubChem CID57071560
Molecular FormulaC12H14O2S2
Molecular Weight254.38 g/mol
Exact Mass254.04
IUPAC Name4,4-bis(methylsulfanyl)-2,3-dihydrochromene-6-carbaldehyde
SMILESCSC1(SC)CCOc2ccc(C=O)cc21
InChIInChI=1S/C12H14O2S2/c1-15-12(16-2)5-6-14-11-4-3-9(8-13)7-10(11)12/h3-4,7-8H,5-6H2,1-2H3
InChIKeyKHFIUQAMORVZAO-UHFFFAOYSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis(methylsulfanyl)-2,3-dihydrochromene-6-carbaldehyde?
The IUPAC name of 4,4-bis(methylsulfanyl)-2,3-dihydrochromene-6-carbaldehyde (CID 57071560) is 4,4-bis(methylsulfanyl)-2,3-dihydrochromene-6-carbaldehyde.
What is the SMILES notation for 4,4-bis(methylsulfanyl)-2,3-dihydrochromene-6-carbaldehyde?
The canonical SMILES for 4,4-bis(methylsulfanyl)-2,3-dihydrochromene-6-carbaldehyde is CSC1(SC)CCOc2ccc(C=O)cc21.
What is the InChIKey of 4,4-bis(methylsulfanyl)-2,3-dihydrochromene-6-carbaldehyde?
The InChIKey is KHFIUQAMORVZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S2/c1-15-12(16-2)5-6-14-11-4-3-9(8-13)7-10(11)12/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 4,4-bis(methylsulfanyl)-2,3-dihydrochromene-6-carbaldehyde?
4,4-bis(methylsulfanyl)-2,3-dihydrochromene-6-carbaldehyde has a molecular weight of 254.38 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(methylsulfanyl)-2,3-dihydrochromene-6-carbaldehyde is sourced from PubChem (CID 57071560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).