6-tert-butyl-2,3,4a,5,7,7a-hexahydro-[1,4]dithiino[2,3-c]pyrrole

C10H19NS2 — CID 118901661

IUPAC6-tert-butyl-2,3,4a,5,7,7a-hexahydro-[1,4]dithiino[2,3-c]pyrrole
SMILESCC(C)(C)N1CC2SCCSC2C1
InChIInChI=1S/C10H19NS2/c1-10(2,3)11-6-8-9(7-11)13-5-4-12-8/h8-9H,4-7H2,1-3H3
InChIKeyUEQOSWSDRYJQQN-UHFFFAOYSA-N
MW217.40 g/mol
LogP2.32
Rot. Bonds

About 6-tert-butyl-2,3,4a,5,7,7a-hexahydro-[1,4]dithiino[2,3-c]pyrrole

6-tert-butyl-2,3,4a,5,7,7a-hexahydro-[1,4]dithiino[2,3-c]pyrrole (PubChem CID 118901661) has the molecular formula C10H19NS2 and a molecular weight of 217.40 g/mol. Its IUPAC name is 6-tert-butyl-2,3,4a,5,7,7a-hexahydro-[1,4]dithiino[2,3-c]pyrrole.

Molecular Properties

Compound Name6-tert-butyl-2,3,4a,5,7,7a-hexahydro-[1,4]dithiino[2,3-c]pyrrole
PubChem CID118901661
Molecular FormulaC10H19NS2
Molecular Weight217.40 g/mol
Exact Mass217.10
IUPAC Name6-tert-butyl-2,3,4a,5,7,7a-hexahydro-[1,4]dithiino[2,3-c]pyrrole
SMILESCC(C)(C)N1CC2SCCSC2C1
InChIInChI=1S/C10H19NS2/c1-10(2,3)11-6-8-9(7-11)13-5-4-12-8/h8-9H,4-7H2,1-3H3
InChIKeyUEQOSWSDRYJQQN-UHFFFAOYSA-N
XLogP2.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.40
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2,3,4a,5,7,7a-hexahydro-[1,4]dithiino[2,3-c]pyrrole?
The IUPAC name of 6-tert-butyl-2,3,4a,5,7,7a-hexahydro-[1,4]dithiino[2,3-c]pyrrole (CID 118901661) is 6-tert-butyl-2,3,4a,5,7,7a-hexahydro-[1,4]dithiino[2,3-c]pyrrole.
What is the SMILES notation for 6-tert-butyl-2,3,4a,5,7,7a-hexahydro-[1,4]dithiino[2,3-c]pyrrole?
The canonical SMILES for 6-tert-butyl-2,3,4a,5,7,7a-hexahydro-[1,4]dithiino[2,3-c]pyrrole is CC(C)(C)N1CC2SCCSC2C1.
What is the InChIKey of 6-tert-butyl-2,3,4a,5,7,7a-hexahydro-[1,4]dithiino[2,3-c]pyrrole?
The InChIKey is UEQOSWSDRYJQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NS2/c1-10(2,3)11-6-8-9(7-11)13-5-4-12-8/h8-9H,4-7H2,1-3H3.
What are the key properties of 6-tert-butyl-2,3,4a,5,7,7a-hexahydro-[1,4]dithiino[2,3-c]pyrrole?
6-tert-butyl-2,3,4a,5,7,7a-hexahydro-[1,4]dithiino[2,3-c]pyrrole has a molecular weight of 217.40 g/mol, XLogP of 2.32, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2,3,4a,5,7,7a-hexahydro-[1,4]dithiino[2,3-c]pyrrole is sourced from PubChem (CID 118901661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).