3-methyl-6,7-dihydro-5H-1,4-oxathiepine

C6H10OS — CID 58183487

IUPAC3-methyl-6,7-dihydro-5H-1,4-oxathiepine
SMILESCC1=COCCCS1
InChIInChI=1S/C6H10OS/c1-6-5-7-3-2-4-8-6/h5H,2-4H2,1H3
InChIKeyBUHUNADJAYWXBH-UHFFFAOYSA-N
MW130.21 g/mol
LogP2.00
Rot. Bonds

About 3-methyl-6,7-dihydro-5H-1,4-oxathiepine

3-methyl-6,7-dihydro-5H-1,4-oxathiepine (PubChem CID 58183487) has the molecular formula C6H10OS and a molecular weight of 130.21 g/mol. Its IUPAC name is 3-methyl-6,7-dihydro-5H-1,4-oxathiepine.

Molecular Properties

Compound Name3-methyl-6,7-dihydro-5H-1,4-oxathiepine
PubChem CID58183487
Molecular FormulaC6H10OS
Molecular Weight130.21 g/mol
Exact Mass130.05
IUPAC Name3-methyl-6,7-dihydro-5H-1,4-oxathiepine
SMILESCC1=COCCCS1
InChIInChI=1S/C6H10OS/c1-6-5-7-3-2-4-8-6/h5H,2-4H2,1H3
InChIKeyBUHUNADJAYWXBH-UHFFFAOYSA-N
XLogP2.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.21
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6,7-dihydro-5H-1,4-oxathiepine?
The IUPAC name of 3-methyl-6,7-dihydro-5H-1,4-oxathiepine (CID 58183487) is 3-methyl-6,7-dihydro-5H-1,4-oxathiepine.
What is the SMILES notation for 3-methyl-6,7-dihydro-5H-1,4-oxathiepine?
The canonical SMILES for 3-methyl-6,7-dihydro-5H-1,4-oxathiepine is CC1=COCCCS1.
What is the InChIKey of 3-methyl-6,7-dihydro-5H-1,4-oxathiepine?
The InChIKey is BUHUNADJAYWXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10OS/c1-6-5-7-3-2-4-8-6/h5H,2-4H2,1H3.
What are the key properties of 3-methyl-6,7-dihydro-5H-1,4-oxathiepine?
3-methyl-6,7-dihydro-5H-1,4-oxathiepine has a molecular weight of 130.21 g/mol, XLogP of 2.00, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6,7-dihydro-5H-1,4-oxathiepine is sourced from PubChem (CID 58183487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).