1-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethane-1,2-dithiol

C12H17NO2S2 — CID 14656751

IUPAC1-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethane-1,2-dithiol
SMILESCc1ncc(C(S)CS)c2c1OC(C)(C)OC2
InChIInChI=1S/C12H17NO2S2/c1-7-11-9(5-14-12(2,3)15-11)8(4-13-7)10(17)6-16/h4,10,16-17H,5-6H2,1-3H3
InChIKeyBSKFLDITTBBXRY-UHFFFAOYSA-N
MW271.41 g/mol
LogP2.94
Rot. Bonds2

About 1-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethane-1,2-dithiol

1-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethane-1,2-dithiol (PubChem CID 14656751) has the molecular formula C12H17NO2S2 and a molecular weight of 271.41 g/mol. Its IUPAC name is 1-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethane-1,2-dithiol.

Molecular Properties

Compound Name1-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethane-1,2-dithiol
PubChem CID14656751
Molecular FormulaC12H17NO2S2
Molecular Weight271.41 g/mol
Exact Mass271.07
IUPAC Name1-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethane-1,2-dithiol
SMILESCc1ncc(C(S)CS)c2c1OC(C)(C)OC2
InChIInChI=1S/C12H17NO2S2/c1-7-11-9(5-14-12(2,3)15-11)8(4-13-7)10(17)6-16/h4,10,16-17H,5-6H2,1-3H3
InChIKeyBSKFLDITTBBXRY-UHFFFAOYSA-N
XLogP2.94
TPSA31.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethane-1,2-dithiol?
The IUPAC name of 1-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethane-1,2-dithiol (CID 14656751) is 1-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethane-1,2-dithiol.
What is the SMILES notation for 1-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethane-1,2-dithiol?
The canonical SMILES for 1-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethane-1,2-dithiol is Cc1ncc(C(S)CS)c2c1OC(C)(C)OC2.
What is the InChIKey of 1-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethane-1,2-dithiol?
The InChIKey is BSKFLDITTBBXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S2/c1-7-11-9(5-14-12(2,3)15-11)8(4-13-7)10(17)6-16/h4,10,16-17H,5-6H2,1-3H3.
What are the key properties of 1-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethane-1,2-dithiol?
1-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethane-1,2-dithiol has a molecular weight of 271.41 g/mol, XLogP of 2.94, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethane-1,2-dithiol is sourced from PubChem (CID 14656751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).