3,9,10-trimethoxy-7-methylsulfanyl-5,6-dihydrobenzo[a]anthracene

C22H22O3S — CID 15423956

IUPAC3,9,10-trimethoxy-7-methylsulfanyl-5,6-dihydrobenzo[a]anthracene
SMILESCOc1ccc2c(c1)CCc1c-2cc2cc(OC)c(OC)cc2c1SC
InChIInChI=1S/C22H22O3S/c1-23-15-6-8-16-13(9-15)5-7-17-19(16)10-14-11-20(24-2)21(25-3)12-18(14)22(17)26-4/h6,8-12H,5,7H2,1-4H3
InChIKeyVFQBRFDLLPVNKH-UHFFFAOYSA-N
MW366.48 g/mol
LogP5.35
Rot. Bonds4

About 3,9,10-trimethoxy-7-methylsulfanyl-5,6-dihydrobenzo[a]anthracene

3,9,10-trimethoxy-7-methylsulfanyl-5,6-dihydrobenzo[a]anthracene (PubChem CID 15423956) has the molecular formula C22H22O3S and a molecular weight of 366.48 g/mol. Its IUPAC name is 3,9,10-trimethoxy-7-methylsulfanyl-5,6-dihydrobenzo[a]anthracene.

Molecular Properties

Compound Name3,9,10-trimethoxy-7-methylsulfanyl-5,6-dihydrobenzo[a]anthracene
PubChem CID15423956
Molecular FormulaC22H22O3S
Molecular Weight366.48 g/mol
Exact Mass366.13
IUPAC Name3,9,10-trimethoxy-7-methylsulfanyl-5,6-dihydrobenzo[a]anthracene
SMILESCOc1ccc2c(c1)CCc1c-2cc2cc(OC)c(OC)cc2c1SC
InChIInChI=1S/C22H22O3S/c1-23-15-6-8-16-13(9-15)5-7-17-19(16)10-14-11-20(24-2)21(25-3)12-18(14)22(17)26-4/h6,8-12H,5,7H2,1-4H3
InChIKeyVFQBRFDLLPVNKH-UHFFFAOYSA-N
XLogP5.35
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.48
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 3697241
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CID 73353800
2,3,6-Trimethoxyphenanthrene
CID 44406173
2-(3,4-Dimethoxyphenyl)-6-methoxynaphthalene
CID 57253638
2,3,6,7,10,11-Hexamethoxytriphenylene
CID 4607363
9,10-Dimethoxyphenanthrene
CID 11470439
2-(4''-Methanesulfonyl-biphenyl-2-yl)-6-methoxy-naphthalene
CID 44383630
2,3,6-Trimethoxy-10-methylphenanthrene
CID 44454991
Anthracene, 2,3-dimethoxy-
CID 11557745
Phenanthrene, 2,3,6,7-tetramethoxy-
CID 11460722
1,1'-Sulfinylbis(2-methoxynaphthalene)
CID 14147519

Frequently Asked Questions

What is the IUPAC name of 3,9,10-trimethoxy-7-methylsulfanyl-5,6-dihydrobenzo[a]anthracene?
The IUPAC name of 3,9,10-trimethoxy-7-methylsulfanyl-5,6-dihydrobenzo[a]anthracene (CID 15423956) is 3,9,10-trimethoxy-7-methylsulfanyl-5,6-dihydrobenzo[a]anthracene.
What is the SMILES notation for 3,9,10-trimethoxy-7-methylsulfanyl-5,6-dihydrobenzo[a]anthracene?
The canonical SMILES for 3,9,10-trimethoxy-7-methylsulfanyl-5,6-dihydrobenzo[a]anthracene is COc1ccc2c(c1)CCc1c-2cc2cc(OC)c(OC)cc2c1SC.
What is the InChIKey of 3,9,10-trimethoxy-7-methylsulfanyl-5,6-dihydrobenzo[a]anthracene?
The InChIKey is VFQBRFDLLPVNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O3S/c1-23-15-6-8-16-13(9-15)5-7-17-19(16)10-14-11-20(24-2)21(25-3)12-18(14)22(17)26-4/h6,8-12H,5,7H2,1-4H3.
What are the key properties of 3,9,10-trimethoxy-7-methylsulfanyl-5,6-dihydrobenzo[a]anthracene?
3,9,10-trimethoxy-7-methylsulfanyl-5,6-dihydrobenzo[a]anthracene has a molecular weight of 366.48 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9,10-trimethoxy-7-methylsulfanyl-5,6-dihydrobenzo[a]anthracene is sourced from PubChem (CID 15423956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).