10-[2-[(2-methylpropan-2-yl)oxy]propylsulfanylmethyl]-1,2,8,8a,9,9a-hexahydroanthracene

C22H32OS — CID 123885136

IUPAC10-[2-[(2-methylpropan-2-yl)oxy]propylsulfanylmethyl]-1,2,8,8a,9,9a-hexahydroanthracene
SMILESCC(CSCC1=C2C=CCCC2CC2CC=CC=C12)OC(C)(C)C
InChIInChI=1S/C22H32OS/c1-16(23-22(2,3)4)14-24-15-21-19-11-7-5-9-17(19)13-18-10-6-8-12-20(18)21/h5,7-8,11-12,16-18H,6,9-10,13-15H2,1-4H3
InChIKeyTVRFCTFSNLAAPA-UHFFFAOYSA-N
MW344.56 g/mol
LogP6.09
Rot. Bonds5

About 10-[2-[(2-methylpropan-2-yl)oxy]propylsulfanylmethyl]-1,2,8,8a,9,9a-hexahydroanthracene

10-[2-[(2-methylpropan-2-yl)oxy]propylsulfanylmethyl]-1,2,8,8a,9,9a-hexahydroanthracene (PubChem CID 123885136) has the molecular formula C22H32OS and a molecular weight of 344.56 g/mol. Its IUPAC name is 10-[2-[(2-methylpropan-2-yl)oxy]propylsulfanylmethyl]-1,2,8,8a,9,9a-hexahydroanthracene.

Molecular Properties

Compound Name10-[2-[(2-methylpropan-2-yl)oxy]propylsulfanylmethyl]-1,2,8,8a,9,9a-hexahydroanthracene
PubChem CID123885136
Molecular FormulaC22H32OS
Molecular Weight344.56 g/mol
Exact Mass344.22
IUPAC Name10-[2-[(2-methylpropan-2-yl)oxy]propylsulfanylmethyl]-1,2,8,8a,9,9a-hexahydroanthracene
SMILESCC(CSCC1=C2C=CCCC2CC2CC=CC=C12)OC(C)(C)C
InChIInChI=1S/C22H32OS/c1-16(23-22(2,3)4)14-24-15-21-19-11-7-5-9-17(19)13-18-10-6-8-12-20(18)21/h5,7-8,11-12,16-18H,6,9-10,13-15H2,1-4H3
InChIKeyTVRFCTFSNLAAPA-UHFFFAOYSA-N
XLogP6.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.56
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 10-[2-[(2-methylpropan-2-yl)oxy]propylsulfanylmethyl]-1,2,8,8a,9,9a-hexahydroanthracene with MolForge

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Related Compounds

9-[[2-Methyl-2-[(2-methylpropan-2-yl)oxy]propyl]sulfanylmethyl]-1,2,8,8a,9,9a-hexahydroanthracene
CID 88940326
Tert-butyl 2-(3,4,4a,5,10,10a-hexahydroanthracen-9-ylmethylsulfanyl)acetate
CID 88940335
2-[3-(3-Ethoxy-2-methylbut-3-enyl)sulfanylbut-3-en-2-yl]-5-(2-methylpropyl)cyclohexa-1,3-diene
CID 91234719
(9aR)-10-[2-(2-methylbutan-2-yloxy)prop-2-enylsulfanylmethyl]-1,2,8,8a,9,9a-hexahydroanthracene
CID 117811257
2-methylbutan-2-yl 2-[[(2R,9aR)-1,2,8,8a,9,9a-hexahydroanthracen-2-yl]methylsulfanyl]acetate
CID 117811280
2-Methylbutan-2-yl 2-(3,4,4a,5,10,10a-hexahydroanthracen-9-ylmethylsulfanyl)acetate
CID 123660871

Frequently Asked Questions

What is the IUPAC name of 10-[2-[(2-methylpropan-2-yl)oxy]propylsulfanylmethyl]-1,2,8,8a,9,9a-hexahydroanthracene?
The IUPAC name of 10-[2-[(2-methylpropan-2-yl)oxy]propylsulfanylmethyl]-1,2,8,8a,9,9a-hexahydroanthracene (CID 123885136) is 10-[2-[(2-methylpropan-2-yl)oxy]propylsulfanylmethyl]-1,2,8,8a,9,9a-hexahydroanthracene.
What is the SMILES notation for 10-[2-[(2-methylpropan-2-yl)oxy]propylsulfanylmethyl]-1,2,8,8a,9,9a-hexahydroanthracene?
The canonical SMILES for 10-[2-[(2-methylpropan-2-yl)oxy]propylsulfanylmethyl]-1,2,8,8a,9,9a-hexahydroanthracene is CC(CSCC1=C2C=CCCC2CC2CC=CC=C12)OC(C)(C)C.
What is the InChIKey of 10-[2-[(2-methylpropan-2-yl)oxy]propylsulfanylmethyl]-1,2,8,8a,9,9a-hexahydroanthracene?
The InChIKey is TVRFCTFSNLAAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32OS/c1-16(23-22(2,3)4)14-24-15-21-19-11-7-5-9-17(19)13-18-10-6-8-12-20(18)21/h5,7-8,11-12,16-18H,6,9-10,13-15H2,1-4H3.
What are the key properties of 10-[2-[(2-methylpropan-2-yl)oxy]propylsulfanylmethyl]-1,2,8,8a,9,9a-hexahydroanthracene?
10-[2-[(2-methylpropan-2-yl)oxy]propylsulfanylmethyl]-1,2,8,8a,9,9a-hexahydroanthracene has a molecular weight of 344.56 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-[(2-methylpropan-2-yl)oxy]propylsulfanylmethyl]-1,2,8,8a,9,9a-hexahydroanthracene is sourced from PubChem (CID 123885136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).