6-(7-cyclohexylsulfanyl-2-oxochromen-4-yl)sulfanylhexyl 2-methylpropanoate

C25H34O4S2 — CID 164525477

IUPAC6-(7-cyclohexylsulfanyl-2-oxochromen-4-yl)sulfanylhexyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCCCCCSc1cc(=O)oc2cc(SC3CCCCC3)ccc12
InChIInChI=1S/C25H34O4S2/c1-18(2)25(27)28-14-8-3-4-9-15-30-23-17-24(26)29-22-16-20(12-13-21(22)23)31-19-10-6-5-7-11-19/h12-13,16-19H,3-11,14-15H2,1-2H3
InChIKeyZRLJXZDOZWPWBT-UHFFFAOYSA-N
MW462.68 g/mol
LogP7.07
Rot. Bonds11

About 6-(7-cyclohexylsulfanyl-2-oxochromen-4-yl)sulfanylhexyl 2-methylpropanoate

6-(7-cyclohexylsulfanyl-2-oxochromen-4-yl)sulfanylhexyl 2-methylpropanoate (PubChem CID 164525477) has the molecular formula C25H34O4S2 and a molecular weight of 462.68 g/mol. Its IUPAC name is 6-(7-cyclohexylsulfanyl-2-oxochromen-4-yl)sulfanylhexyl 2-methylpropanoate.

Molecular Properties

Compound Name6-(7-cyclohexylsulfanyl-2-oxochromen-4-yl)sulfanylhexyl 2-methylpropanoate
PubChem CID164525477
Molecular FormulaC25H34O4S2
Molecular Weight462.68 g/mol
Exact Mass462.19
IUPAC Name6-(7-cyclohexylsulfanyl-2-oxochromen-4-yl)sulfanylhexyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCCCCCSc1cc(=O)oc2cc(SC3CCCCC3)ccc12
InChIInChI=1S/C25H34O4S2/c1-18(2)25(27)28-14-8-3-4-9-15-30-23-17-24(26)29-22-16-20(12-13-21(22)23)31-19-10-6-5-7-11-19/h12-13,16-19H,3-11,14-15H2,1-2H3
InChIKeyZRLJXZDOZWPWBT-UHFFFAOYSA-N
XLogP7.07
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.68
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(7-cyclohexylsulfanyl-2-oxochromen-4-yl)sulfanylhexyl 2-methylpropanoate?
The IUPAC name of 6-(7-cyclohexylsulfanyl-2-oxochromen-4-yl)sulfanylhexyl 2-methylpropanoate (CID 164525477) is 6-(7-cyclohexylsulfanyl-2-oxochromen-4-yl)sulfanylhexyl 2-methylpropanoate.
What is the SMILES notation for 6-(7-cyclohexylsulfanyl-2-oxochromen-4-yl)sulfanylhexyl 2-methylpropanoate?
The canonical SMILES for 6-(7-cyclohexylsulfanyl-2-oxochromen-4-yl)sulfanylhexyl 2-methylpropanoate is CC(C)C(=O)OCCCCCCSc1cc(=O)oc2cc(SC3CCCCC3)ccc12.
What is the InChIKey of 6-(7-cyclohexylsulfanyl-2-oxochromen-4-yl)sulfanylhexyl 2-methylpropanoate?
The InChIKey is ZRLJXZDOZWPWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O4S2/c1-18(2)25(27)28-14-8-3-4-9-15-30-23-17-24(26)29-22-16-20(12-13-21(22)23)31-19-10-6-5-7-11-19/h12-13,16-19H,3-11,14-15H2,1-2H3.
What are the key properties of 6-(7-cyclohexylsulfanyl-2-oxochromen-4-yl)sulfanylhexyl 2-methylpropanoate?
6-(7-cyclohexylsulfanyl-2-oxochromen-4-yl)sulfanylhexyl 2-methylpropanoate has a molecular weight of 462.68 g/mol, XLogP of 7.07, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-cyclohexylsulfanyl-2-oxochromen-4-yl)sulfanylhexyl 2-methylpropanoate is sourced from PubChem (CID 164525477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).