(2-methyl-1,4-dithian-2-yl) formate

C6H10O2S2 — CID 143850777

IUPAC(2-methyl-1,4-dithian-2-yl) formate
SMILESCC1(OC=O)CSCCS1
InChIInChI=1S/C6H10O2S2/c1-6(8-5-7)4-9-2-3-10-6/h5H,2-4H2,1H3
InChIKeyCFBIAXPGYBQORY-UHFFFAOYSA-N
MW178.28 g/mol
LogP1.36
Rot. Bonds2

About (2-methyl-1,4-dithian-2-yl) formate

(2-methyl-1,4-dithian-2-yl) formate (PubChem CID 143850777) has the molecular formula C6H10O2S2 and a molecular weight of 178.28 g/mol. Its IUPAC name is (2-methyl-1,4-dithian-2-yl) formate.

Molecular Properties

Compound Name(2-methyl-1,4-dithian-2-yl) formate
PubChem CID143850777
Molecular FormulaC6H10O2S2
Molecular Weight178.28 g/mol
Exact Mass178.01
IUPAC Name(2-methyl-1,4-dithian-2-yl) formate
SMILESCC1(OC=O)CSCCS1
InChIInChI=1S/C6H10O2S2/c1-6(8-5-7)4-9-2-3-10-6/h5H,2-4H2,1H3
InChIKeyCFBIAXPGYBQORY-UHFFFAOYSA-N
XLogP1.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,4-dithian-2-yl) formate?
The IUPAC name of (2-methyl-1,4-dithian-2-yl) formate (CID 143850777) is (2-methyl-1,4-dithian-2-yl) formate.
What is the SMILES notation for (2-methyl-1,4-dithian-2-yl) formate?
The canonical SMILES for (2-methyl-1,4-dithian-2-yl) formate is CC1(OC=O)CSCCS1.
What is the InChIKey of (2-methyl-1,4-dithian-2-yl) formate?
The InChIKey is CFBIAXPGYBQORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2S2/c1-6(8-5-7)4-9-2-3-10-6/h5H,2-4H2,1H3.
What are the key properties of (2-methyl-1,4-dithian-2-yl) formate?
(2-methyl-1,4-dithian-2-yl) formate has a molecular weight of 178.28 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,4-dithian-2-yl) formate is sourced from PubChem (CID 143850777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).