4-(3-aminophenyl)sulfanyl-1,5-dihydroxy-2,6-bis(2-methylpropyl)anthracene-9,10-dione

C28H29NO4S — CID 14070270

IUPAC4-(3-aminophenyl)sulfanyl-1,5-dihydroxy-2,6-bis(2-methylpropyl)anthracene-9,10-dione
SMILESCC(C)Cc1ccc2c(c1O)C(=O)c1c(Sc3cccc(N)c3)cc(CC(C)C)c(O)c1C2=O
InChIInChI=1S/C28H29NO4S/c1-14(2)10-16-8-9-20-22(25(16)30)28(33)23-21(34-19-7-5-6-18(29)13-19)12-17(11-15(3)4)26(31)24(23)27(20)32/h5-9,12-15,30-31H,10-11,29H2,1-4H3
InChIKeyXHCYJNHBKGAIAZ-UHFFFAOYSA-N
MW475.61 g/mol
LogP6.00
Rot. Bonds6

About 4-(3-aminophenyl)sulfanyl-1,5-dihydroxy-2,6-bis(2-methylpropyl)anthracene-9,10-dione

4-(3-aminophenyl)sulfanyl-1,5-dihydroxy-2,6-bis(2-methylpropyl)anthracene-9,10-dione (PubChem CID 14070270) has the molecular formula C28H29NO4S and a molecular weight of 475.61 g/mol. Its IUPAC name is 4-(3-aminophenyl)sulfanyl-1,5-dihydroxy-2,6-bis(2-methylpropyl)anthracene-9,10-dione.

Molecular Properties

Compound Name4-(3-aminophenyl)sulfanyl-1,5-dihydroxy-2,6-bis(2-methylpropyl)anthracene-9,10-dione
PubChem CID14070270
Molecular FormulaC28H29NO4S
Molecular Weight475.61 g/mol
Exact Mass475.18
IUPAC Name4-(3-aminophenyl)sulfanyl-1,5-dihydroxy-2,6-bis(2-methylpropyl)anthracene-9,10-dione
SMILESCC(C)Cc1ccc2c(c1O)C(=O)c1c(Sc3cccc(N)c3)cc(CC(C)C)c(O)c1C2=O
InChIInChI=1S/C28H29NO4S/c1-14(2)10-16-8-9-20-22(25(16)30)28(33)23-21(34-19-7-5-6-18(29)13-19)12-17(11-15(3)4)26(31)24(23)27(20)32/h5-9,12-15,30-31H,10-11,29H2,1-4H3
InChIKeyXHCYJNHBKGAIAZ-UHFFFAOYSA-N
XLogP6.00
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-aminophenyl)sulfanyl-1,5-dihydroxy-2,6-bis(2-methylpropyl)anthracene-9,10-dione?
The IUPAC name of 4-(3-aminophenyl)sulfanyl-1,5-dihydroxy-2,6-bis(2-methylpropyl)anthracene-9,10-dione (CID 14070270) is 4-(3-aminophenyl)sulfanyl-1,5-dihydroxy-2,6-bis(2-methylpropyl)anthracene-9,10-dione.
What is the SMILES notation for 4-(3-aminophenyl)sulfanyl-1,5-dihydroxy-2,6-bis(2-methylpropyl)anthracene-9,10-dione?
The canonical SMILES for 4-(3-aminophenyl)sulfanyl-1,5-dihydroxy-2,6-bis(2-methylpropyl)anthracene-9,10-dione is CC(C)Cc1ccc2c(c1O)C(=O)c1c(Sc3cccc(N)c3)cc(CC(C)C)c(O)c1C2=O.
What is the InChIKey of 4-(3-aminophenyl)sulfanyl-1,5-dihydroxy-2,6-bis(2-methylpropyl)anthracene-9,10-dione?
The InChIKey is XHCYJNHBKGAIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO4S/c1-14(2)10-16-8-9-20-22(25(16)30)28(33)23-21(34-19-7-5-6-18(29)13-19)12-17(11-15(3)4)26(31)24(23)27(20)32/h5-9,12-15,30-31H,10-11,29H2,1-4H3.
What are the key properties of 4-(3-aminophenyl)sulfanyl-1,5-dihydroxy-2,6-bis(2-methylpropyl)anthracene-9,10-dione?
4-(3-aminophenyl)sulfanyl-1,5-dihydroxy-2,6-bis(2-methylpropyl)anthracene-9,10-dione has a molecular weight of 475.61 g/mol, XLogP of 6.00, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminophenyl)sulfanyl-1,5-dihydroxy-2,6-bis(2-methylpropyl)anthracene-9,10-dione is sourced from PubChem (CID 14070270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).