2-methylbutan-2-yl 2-(3,4,4a,5,10,10a-hexahydroanthracen-9-ylmethylsulfanyl)acetate

C22H30O2S — CID 123660871

IUPAC2-methylbutan-2-yl 2-(3,4,4a,5,10,10a-hexahydroanthracen-9-ylmethylsulfanyl)acetate
SMILESCCC(C)(C)OC(=O)CSCC1=C2C=CCCC2CC2CC=CC=C12
InChIInChI=1S/C22H30O2S/c1-4-22(2,3)24-21(23)15-25-14-20-18-11-7-5-9-16(18)13-17-10-6-8-12-19(17)20/h5,7-8,11-12,16-17H,4,6,9-10,13-15H2,1-3H3
InChIKeyIZIGSRKJVINYQI-UHFFFAOYSA-N
MW358.55 g/mol
LogP5.62
Rot. Bonds6

About 2-methylbutan-2-yl 2-(3,4,4a,5,10,10a-hexahydroanthracen-9-ylmethylsulfanyl)acetate

2-methylbutan-2-yl 2-(3,4,4a,5,10,10a-hexahydroanthracen-9-ylmethylsulfanyl)acetate (PubChem CID 123660871) has the molecular formula C22H30O2S and a molecular weight of 358.55 g/mol. Its IUPAC name is 2-methylbutan-2-yl 2-(3,4,4a,5,10,10a-hexahydroanthracen-9-ylmethylsulfanyl)acetate.

Molecular Properties

Compound Name2-methylbutan-2-yl 2-(3,4,4a,5,10,10a-hexahydroanthracen-9-ylmethylsulfanyl)acetate
PubChem CID123660871
Molecular FormulaC22H30O2S
Molecular Weight358.55 g/mol
Exact Mass358.20
IUPAC Name2-methylbutan-2-yl 2-(3,4,4a,5,10,10a-hexahydroanthracen-9-ylmethylsulfanyl)acetate
SMILESCCC(C)(C)OC(=O)CSCC1=C2C=CCCC2CC2CC=CC=C12
InChIInChI=1S/C22H30O2S/c1-4-22(2,3)24-21(23)15-25-14-20-18-11-7-5-9-16(18)13-17-10-6-8-12-19(17)20/h5,7-8,11-12,16-17H,4,6,9-10,13-15H2,1-3H3
InChIKeyIZIGSRKJVINYQI-UHFFFAOYSA-N
XLogP5.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.55
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-methylbutan-2-yl 2-(3,4,4a,5,10,10a-hexahydroanthracen-9-ylmethylsulfanyl)acetate with MolForge

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Related Compounds

(1-Ethylcyclopentyl) 2-(6,7-dihydroanthracen-1-ylmethylsulfanyl)acetate
CID 88904868
2-(3,4,4a,5,10,10a-Hexahydroanthracen-2-ylmethylsulfanyl)acetic acid
CID 88940325
9-[[2-Methyl-2-[(2-methylpropan-2-yl)oxy]propyl]sulfanylmethyl]-1,2,8,8a,9,9a-hexahydroanthracene
CID 88940326
1-(1,2,8,8a,9,9a-Hexahydroanthracen-9-ylmethylsulfanyl)propan-2-one
CID 88940327
2-methylbutan-2-yl 2-[(Z)-3-(3-ethyl-3,4,4a,5-tetrahydronaphthalen-2-yl)prop-2-enyl]sulfanylacetate
CID 88940332
Tert-butyl 2-(3,4,4a,5,10,10a-hexahydroanthracen-9-ylmethylsulfanyl)acetate
CID 88940335
2-Methylprop-2-enyl 2-(3,4,4a,5,10,10a-hexahydroanthracen-9-ylmethylsulfanyl)acetate
CID 88940336
2-(1,2,8,8a,9,9a-Hexahydroanthracen-1-ylmethylsulfanyl)acetic acid
CID 88940337
(1-ethylcyclopentyl) 2-[[6-[(2Z)-penta-2,4-dienyl]-3,4,4a,5,6,7-hexahydronaphthalen-2-yl]methylsulfanyl]acetate
CID 88940339
methoxymethyl 2-[[(4aR)-3,4,4a,5,10,10a-hexahydroanthracen-2-yl]methylsulfanyl]acetate
CID 117811125
(1-ethylcyclopentyl) 2-[[(2R,8aR,9aR)-1,2,8,8a,9,9a-hexahydroanthracen-2-yl]methylsulfanyl]acetate
CID 117811128
2-[[(10aS)-3,4,4a,5,10,10a-hexahydroanthracen-2-yl]methylsulfanyl]acetic acid
CID 117811130

Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 2-(3,4,4a,5,10,10a-hexahydroanthracen-9-ylmethylsulfanyl)acetate?
The IUPAC name of 2-methylbutan-2-yl 2-(3,4,4a,5,10,10a-hexahydroanthracen-9-ylmethylsulfanyl)acetate (CID 123660871) is 2-methylbutan-2-yl 2-(3,4,4a,5,10,10a-hexahydroanthracen-9-ylmethylsulfanyl)acetate.
What is the SMILES notation for 2-methylbutan-2-yl 2-(3,4,4a,5,10,10a-hexahydroanthracen-9-ylmethylsulfanyl)acetate?
The canonical SMILES for 2-methylbutan-2-yl 2-(3,4,4a,5,10,10a-hexahydroanthracen-9-ylmethylsulfanyl)acetate is CCC(C)(C)OC(=O)CSCC1=C2C=CCCC2CC2CC=CC=C12.
What is the InChIKey of 2-methylbutan-2-yl 2-(3,4,4a,5,10,10a-hexahydroanthracen-9-ylmethylsulfanyl)acetate?
The InChIKey is IZIGSRKJVINYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O2S/c1-4-22(2,3)24-21(23)15-25-14-20-18-11-7-5-9-16(18)13-17-10-6-8-12-19(17)20/h5,7-8,11-12,16-17H,4,6,9-10,13-15H2,1-3H3.
What are the key properties of 2-methylbutan-2-yl 2-(3,4,4a,5,10,10a-hexahydroanthracen-9-ylmethylsulfanyl)acetate?
2-methylbutan-2-yl 2-(3,4,4a,5,10,10a-hexahydroanthracen-9-ylmethylsulfanyl)acetate has a molecular weight of 358.55 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 2-(3,4,4a,5,10,10a-hexahydroanthracen-9-ylmethylsulfanyl)acetate is sourced from PubChem (CID 123660871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).