(4-butylcyclohexyl) acetate;1-(4-methylphenyl)sulfanylanthracene-9,10-dione

C33H36O4S — CID 143739108

IUPAC(4-butylcyclohexyl) acetate;1-(4-methylphenyl)sulfanylanthracene-9,10-dione
SMILESCCCCC1CCC(OC(C)=O)CC1.Cc1ccc(Sc2cccc3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C21H14O2S.C12H22O2/c1-13-9-11-14(12-10-13)24-18-8-4-7-17-19(18)21(23)16-6-3-2-5-15(16)20(17)22;1-3-4-5-11-6-8-12(9-7-11)14-10(2)13/h2-12H,1H3;11-12H,3-9H2,1-2H3
InChIKeyNCQMRMPRRNWPIC-UHFFFAOYSA-N
MW528.71 g/mol
LogP8.22
Rot. Bonds6

About (4-butylcyclohexyl) acetate;1-(4-methylphenyl)sulfanylanthracene-9,10-dione

(4-butylcyclohexyl) acetate;1-(4-methylphenyl)sulfanylanthracene-9,10-dione (PubChem CID 143739108) has the molecular formula C33H36O4S and a molecular weight of 528.71 g/mol. Its IUPAC name is (4-butylcyclohexyl) acetate;1-(4-methylphenyl)sulfanylanthracene-9,10-dione.

Molecular Properties

Compound Name(4-butylcyclohexyl) acetate;1-(4-methylphenyl)sulfanylanthracene-9,10-dione
PubChem CID143739108
Molecular FormulaC33H36O4S
Molecular Weight528.71 g/mol
Exact Mass528.23
IUPAC Name(4-butylcyclohexyl) acetate;1-(4-methylphenyl)sulfanylanthracene-9,10-dione
SMILESCCCCC1CCC(OC(C)=O)CC1.Cc1ccc(Sc2cccc3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C21H14O2S.C12H22O2/c1-13-9-11-14(12-10-13)24-18-8-4-7-17-19(18)21(23)16-6-3-2-5-15(16)20(17)22;1-3-4-5-11-6-8-12(9-7-11)14-10(2)13/h2-12H,1H3;11-12H,3-9H2,1-2H3
InChIKeyNCQMRMPRRNWPIC-UHFFFAOYSA-N
XLogP8.22
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.71
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-butylcyclohexyl) acetate;1-(4-methylphenyl)sulfanylanthracene-9,10-dione?
The IUPAC name of (4-butylcyclohexyl) acetate;1-(4-methylphenyl)sulfanylanthracene-9,10-dione (CID 143739108) is (4-butylcyclohexyl) acetate;1-(4-methylphenyl)sulfanylanthracene-9,10-dione.
What is the SMILES notation for (4-butylcyclohexyl) acetate;1-(4-methylphenyl)sulfanylanthracene-9,10-dione?
The canonical SMILES for (4-butylcyclohexyl) acetate;1-(4-methylphenyl)sulfanylanthracene-9,10-dione is CCCCC1CCC(OC(C)=O)CC1.Cc1ccc(Sc2cccc3c2C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of (4-butylcyclohexyl) acetate;1-(4-methylphenyl)sulfanylanthracene-9,10-dione?
The InChIKey is NCQMRMPRRNWPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O2S.C12H22O2/c1-13-9-11-14(12-10-13)24-18-8-4-7-17-19(18)21(23)16-6-3-2-5-15(16)20(17)22;1-3-4-5-11-6-8-12(9-7-11)14-10(2)13/h2-12H,1H3;11-12H,3-9H2,1-2H3.
What are the key properties of (4-butylcyclohexyl) acetate;1-(4-methylphenyl)sulfanylanthracene-9,10-dione?
(4-butylcyclohexyl) acetate;1-(4-methylphenyl)sulfanylanthracene-9,10-dione has a molecular weight of 528.71 g/mol, XLogP of 8.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylcyclohexyl) acetate;1-(4-methylphenyl)sulfanylanthracene-9,10-dione is sourced from PubChem (CID 143739108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).