5,6-bis(2-methylpropyl)-2,3-dihydro-1,4-dithiine

C12H22S2 — CID 13203361

IUPAC5,6-bis(2-methylpropyl)-2,3-dihydro-1,4-dithiine
SMILESCC(C)CC1=C(CC(C)C)SCCS1
InChIInChI=1S/C12H22S2/c1-9(2)7-11-12(8-10(3)4)14-6-5-13-11/h9-10H,5-8H2,1-4H3
InChIKeyNCGPDLCBVPEFJB-UHFFFAOYSA-N
MW230.44 g/mol
LogP4.77
Rot. Bonds4

About 5,6-bis(2-methylpropyl)-2,3-dihydro-1,4-dithiine

5,6-bis(2-methylpropyl)-2,3-dihydro-1,4-dithiine (PubChem CID 13203361) has the molecular formula C12H22S2 and a molecular weight of 230.44 g/mol. Its IUPAC name is 5,6-bis(2-methylpropyl)-2,3-dihydro-1,4-dithiine.

Molecular Properties

Compound Name5,6-bis(2-methylpropyl)-2,3-dihydro-1,4-dithiine
PubChem CID13203361
Molecular FormulaC12H22S2
Molecular Weight230.44 g/mol
Exact Mass230.12
IUPAC Name5,6-bis(2-methylpropyl)-2,3-dihydro-1,4-dithiine
SMILESCC(C)CC1=C(CC(C)C)SCCS1
InChIInChI=1S/C12H22S2/c1-9(2)7-11-12(8-10(3)4)14-6-5-13-11/h9-10H,5-8H2,1-4H3
InChIKeyNCGPDLCBVPEFJB-UHFFFAOYSA-N
XLogP4.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.44
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5,6-bis(2-methylpropyl)-2,3-dihydro-1,4-dithiine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,6-bis(2-methylpropyl)-2,3-dihydro-1,4-dithiine?
The IUPAC name of 5,6-bis(2-methylpropyl)-2,3-dihydro-1,4-dithiine (CID 13203361) is 5,6-bis(2-methylpropyl)-2,3-dihydro-1,4-dithiine.
What is the SMILES notation for 5,6-bis(2-methylpropyl)-2,3-dihydro-1,4-dithiine?
The canonical SMILES for 5,6-bis(2-methylpropyl)-2,3-dihydro-1,4-dithiine is CC(C)CC1=C(CC(C)C)SCCS1.
What is the InChIKey of 5,6-bis(2-methylpropyl)-2,3-dihydro-1,4-dithiine?
The InChIKey is NCGPDLCBVPEFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22S2/c1-9(2)7-11-12(8-10(3)4)14-6-5-13-11/h9-10H,5-8H2,1-4H3.
What are the key properties of 5,6-bis(2-methylpropyl)-2,3-dihydro-1,4-dithiine?
5,6-bis(2-methylpropyl)-2,3-dihydro-1,4-dithiine has a molecular weight of 230.44 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(2-methylpropyl)-2,3-dihydro-1,4-dithiine is sourced from PubChem (CID 13203361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).