9-(4-methoxyphenyl)-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-thioxanthene

C20H28OS — CID 15123211

IUPAC9-(4-methoxyphenyl)-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-thioxanthene
SMILESCOc1ccc(C2C3CCCCC3SC3CCCCC32)cc1
InChIInChI=1S/C20H28OS/c1-21-15-12-10-14(11-13-15)20-16-6-2-4-8-18(16)22-19-9-5-3-7-17(19)20/h10-13,16-20H,2-9H2,1H3
InChIKeyWSECAYOUIHROBL-UHFFFAOYSA-N
MW316.51 g/mol
LogP5.64
Rot. Bonds2

About 9-(4-methoxyphenyl)-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-thioxanthene

9-(4-methoxyphenyl)-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-thioxanthene (PubChem CID 15123211) has the molecular formula C20H28OS and a molecular weight of 316.51 g/mol. Its IUPAC name is 9-(4-methoxyphenyl)-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-thioxanthene.

Molecular Properties

Compound Name9-(4-methoxyphenyl)-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-thioxanthene
PubChem CID15123211
Molecular FormulaC20H28OS
Molecular Weight316.51 g/mol
Exact Mass316.19
IUPAC Name9-(4-methoxyphenyl)-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-thioxanthene
SMILESCOc1ccc(C2C3CCCCC3SC3CCCCC32)cc1
InChIInChI=1S/C20H28OS/c1-21-15-12-10-14(11-13-15)20-16-6-2-4-8-18(16)22-19-9-5-3-7-17(19)20/h10-13,16-20H,2-9H2,1H3
InChIKeyWSECAYOUIHROBL-UHFFFAOYSA-N
XLogP5.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.51
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 9-(4-methoxyphenyl)-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-thioxanthene with MolForge

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Related Compounds

bromomethane;1-cyclopentyl-4-methoxybenzene
CID 160663013
1-methoxy-4-[2-(4-methoxyphenyl)cyclohexyl]benzene
CID 101244821
1-cyclohexyl-4-(4-methoxyphenyl)benzene;ethene
CID 144983864
1-methoxy-4-[(1S,2R)-2-methoxycyclohexyl]benzene
CID 138979383
3-(4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 53407712
N-[3-(4-methoxyphenyl)cyclobutyl]cyclooctanamine
CID 43633186
1-[2,3-diethyl-4-(4-methoxyphenyl)cyclobutyl]-4-methoxybenzene
CID 132838740
(4aR,9R,10S,10aS)-6-methoxy-9-(methoxymethyl)-10-(4-methoxyphenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
CID 59504330
[(4aR,9S,10S,10aS)-6-methoxy-10-(4-methoxyphenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-yl]methanol
CID 59504470
3-(4-methoxyphenyl)-1-methylazetidine
CID 134399978
(2R,3R)-2-cyclohexyl-3-(4-methoxyphenyl)oxirane
CID 11207019
2-cyclopentyl-6-methoxynaphthalene
CID 67100251

Frequently Asked Questions

What is the IUPAC name of 9-(4-methoxyphenyl)-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-thioxanthene?
The IUPAC name of 9-(4-methoxyphenyl)-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-thioxanthene (CID 15123211) is 9-(4-methoxyphenyl)-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-thioxanthene.
What is the SMILES notation for 9-(4-methoxyphenyl)-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-thioxanthene?
The canonical SMILES for 9-(4-methoxyphenyl)-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-thioxanthene is COc1ccc(C2C3CCCCC3SC3CCCCC32)cc1.
What is the InChIKey of 9-(4-methoxyphenyl)-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-thioxanthene?
The InChIKey is WSECAYOUIHROBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28OS/c1-21-15-12-10-14(11-13-15)20-16-6-2-4-8-18(16)22-19-9-5-3-7-17(19)20/h10-13,16-20H,2-9H2,1H3.
What are the key properties of 9-(4-methoxyphenyl)-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-thioxanthene?
9-(4-methoxyphenyl)-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-thioxanthene has a molecular weight of 316.51 g/mol, XLogP of 5.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methoxyphenyl)-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-thioxanthene is sourced from PubChem (CID 15123211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).