2-methyl-6,7-dihydro-5H-1,4-dithiepine

C6H10S2 — CID 22081115

IUPAC2-methyl-6,7-dihydro-5H-1,4-dithiepine
SMILESCC1=CSCCCS1
InChIInChI=1S/C6H10S2/c1-6-5-7-3-2-4-8-6/h5H,2-4H2,1H3
InChIKeyFXQFWOSXLVKMSC-UHFFFAOYSA-N
MW146.28 g/mol
LogP2.72
Rot. Bonds

About 2-methyl-6,7-dihydro-5H-1,4-dithiepine

2-methyl-6,7-dihydro-5H-1,4-dithiepine (PubChem CID 22081115) has the molecular formula C6H10S2 and a molecular weight of 146.28 g/mol. Its IUPAC name is 2-methyl-6,7-dihydro-5H-1,4-dithiepine.

Molecular Properties

Compound Name2-methyl-6,7-dihydro-5H-1,4-dithiepine
PubChem CID22081115
Molecular FormulaC6H10S2
Molecular Weight146.28 g/mol
Exact Mass146.02
IUPAC Name2-methyl-6,7-dihydro-5H-1,4-dithiepine
SMILESCC1=CSCCCS1
InChIInChI=1S/C6H10S2/c1-6-5-7-3-2-4-8-6/h5H,2-4H2,1H3
InChIKeyFXQFWOSXLVKMSC-UHFFFAOYSA-N
XLogP2.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.28
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6,7-dihydro-5H-1,4-dithiepine?
The IUPAC name of 2-methyl-6,7-dihydro-5H-1,4-dithiepine (CID 22081115) is 2-methyl-6,7-dihydro-5H-1,4-dithiepine.
What is the SMILES notation for 2-methyl-6,7-dihydro-5H-1,4-dithiepine?
The canonical SMILES for 2-methyl-6,7-dihydro-5H-1,4-dithiepine is CC1=CSCCCS1.
What is the InChIKey of 2-methyl-6,7-dihydro-5H-1,4-dithiepine?
The InChIKey is FXQFWOSXLVKMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10S2/c1-6-5-7-3-2-4-8-6/h5H,2-4H2,1H3.
What are the key properties of 2-methyl-6,7-dihydro-5H-1,4-dithiepine?
2-methyl-6,7-dihydro-5H-1,4-dithiepine has a molecular weight of 146.28 g/mol, XLogP of 2.72, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6,7-dihydro-5H-1,4-dithiepine is sourced from PubChem (CID 22081115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).