tert-butyl 2-(3,4,4a,5,10,10a-hexahydroanthracen-9-ylmethylsulfanyl)acetate

C21H28O2S — CID 88940335

IUPACtert-butyl 2-(3,4,4a,5,10,10a-hexahydroanthracen-9-ylmethylsulfanyl)acetate
SMILESCC(C)(C)OC(=O)CSCC1=C2C=CCCC2CC2CC=CC=C12
InChIInChI=1S/C21H28O2S/c1-21(2,3)23-20(22)14-24-13-19-17-10-6-4-8-15(17)12-16-9-5-7-11-18(16)19/h4,6-7,10-11,15-16H,5,8-9,12-14H2,1-3H3
InChIKeyUXSRTXZMPCEBDE-UHFFFAOYSA-N
MW344.52 g/mol
LogP5.23
Rot. Bonds4

About tert-butyl 2-(3,4,4a,5,10,10a-hexahydroanthracen-9-ylmethylsulfanyl)acetate

tert-butyl 2-(3,4,4a,5,10,10a-hexahydroanthracen-9-ylmethylsulfanyl)acetate (PubChem CID 88940335) has the molecular formula C21H28O2S and a molecular weight of 344.52 g/mol. Its IUPAC name is tert-butyl 2-(3,4,4a,5,10,10a-hexahydroanthracen-9-ylmethylsulfanyl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(3,4,4a,5,10,10a-hexahydroanthracen-9-ylmethylsulfanyl)acetate
PubChem CID88940335
Molecular FormulaC21H28O2S
Molecular Weight344.52 g/mol
Exact Mass344.18
IUPAC Nametert-butyl 2-(3,4,4a,5,10,10a-hexahydroanthracen-9-ylmethylsulfanyl)acetate
SMILESCC(C)(C)OC(=O)CSCC1=C2C=CCCC2CC2CC=CC=C12
InChIInChI=1S/C21H28O2S/c1-21(2,3)23-20(22)14-24-13-19-17-10-6-4-8-15(17)12-16-9-5-7-11-18(16)19/h4,6-7,10-11,15-16H,5,8-9,12-14H2,1-3H3
InChIKeyUXSRTXZMPCEBDE-UHFFFAOYSA-N
XLogP5.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.52
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3,4,4a,5,10,10a-hexahydroanthracen-9-ylmethylsulfanyl)acetate?
The IUPAC name of tert-butyl 2-(3,4,4a,5,10,10a-hexahydroanthracen-9-ylmethylsulfanyl)acetate (CID 88940335) is tert-butyl 2-(3,4,4a,5,10,10a-hexahydroanthracen-9-ylmethylsulfanyl)acetate.
What is the SMILES notation for tert-butyl 2-(3,4,4a,5,10,10a-hexahydroanthracen-9-ylmethylsulfanyl)acetate?
The canonical SMILES for tert-butyl 2-(3,4,4a,5,10,10a-hexahydroanthracen-9-ylmethylsulfanyl)acetate is CC(C)(C)OC(=O)CSCC1=C2C=CCCC2CC2CC=CC=C12.
What is the InChIKey of tert-butyl 2-(3,4,4a,5,10,10a-hexahydroanthracen-9-ylmethylsulfanyl)acetate?
The InChIKey is UXSRTXZMPCEBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O2S/c1-21(2,3)23-20(22)14-24-13-19-17-10-6-4-8-15(17)12-16-9-5-7-11-18(16)19/h4,6-7,10-11,15-16H,5,8-9,12-14H2,1-3H3.
What are the key properties of tert-butyl 2-(3,4,4a,5,10,10a-hexahydroanthracen-9-ylmethylsulfanyl)acetate?
tert-butyl 2-(3,4,4a,5,10,10a-hexahydroanthracen-9-ylmethylsulfanyl)acetate has a molecular weight of 344.52 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3,4,4a,5,10,10a-hexahydroanthracen-9-ylmethylsulfanyl)acetate is sourced from PubChem (CID 88940335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).