methyl 2-(2-hydroxy-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraen-5-yl)acetate

C14H14O3S2 — CID 70319043

IUPACmethyl 2-(2-hydroxy-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraen-5-yl)acetate
SMILESCOC(=O)Cc1cc2c(s1)CCc1sccc1C2O
InChIInChI=1S/C14H14O3S2/c1-17-13(15)7-8-6-10-12(19-8)3-2-11-9(14(10)16)4-5-18-11/h4-6,14,16H,2-3,7H2,1H3
InChIKeyZQSBVAGCEFAYSK-UHFFFAOYSA-N
MW294.40 g/mol
LogP2.71
Rot. Bonds2

About methyl 2-(2-hydroxy-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraen-5-yl)acetate

methyl 2-(2-hydroxy-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraen-5-yl)acetate (PubChem CID 70319043) has the molecular formula C14H14O3S2 and a molecular weight of 294.40 g/mol. Its IUPAC name is methyl 2-(2-hydroxy-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraen-5-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-hydroxy-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraen-5-yl)acetate
PubChem CID70319043
Molecular FormulaC14H14O3S2
Molecular Weight294.40 g/mol
Exact Mass294.04
IUPAC Namemethyl 2-(2-hydroxy-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraen-5-yl)acetate
SMILESCOC(=O)Cc1cc2c(s1)CCc1sccc1C2O
InChIInChI=1S/C14H14O3S2/c1-17-13(15)7-8-6-10-12(19-8)3-2-11-9(14(10)16)4-5-18-11/h4-6,14,16H,2-3,7H2,1H3
InChIKeyZQSBVAGCEFAYSK-UHFFFAOYSA-N
XLogP2.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-hydroxy-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraen-5-yl)acetate?
The IUPAC name of methyl 2-(2-hydroxy-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraen-5-yl)acetate (CID 70319043) is methyl 2-(2-hydroxy-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraen-5-yl)acetate.
What is the SMILES notation for methyl 2-(2-hydroxy-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraen-5-yl)acetate?
The canonical SMILES for methyl 2-(2-hydroxy-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraen-5-yl)acetate is COC(=O)Cc1cc2c(s1)CCc1sccc1C2O.
What is the InChIKey of methyl 2-(2-hydroxy-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraen-5-yl)acetate?
The InChIKey is ZQSBVAGCEFAYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3S2/c1-17-13(15)7-8-6-10-12(19-8)3-2-11-9(14(10)16)4-5-18-11/h4-6,14,16H,2-3,7H2,1H3.
What are the key properties of methyl 2-(2-hydroxy-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraen-5-yl)acetate?
methyl 2-(2-hydroxy-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraen-5-yl)acetate has a molecular weight of 294.40 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-hydroxy-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraen-5-yl)acetate is sourced from PubChem (CID 70319043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).