3,7-dihydro-2H-1,4-oxathiepine

C5H8OS — CID 12602855

IUPAC3,7-dihydro-2H-1,4-oxathiepine
SMILESC1=CSCCOC1
InChIInChI=1S/C5H8OS/c1-2-6-3-5-7-4-1/h1,4H,2-3,5H2
InChIKeyIUTCHIQNIJYHDC-UHFFFAOYSA-N
MW116.18 g/mol
LogP1.26
Rot. Bonds

About 3,7-dihydro-2H-1,4-oxathiepine

3,7-dihydro-2H-1,4-oxathiepine (PubChem CID 12602855) has the molecular formula C5H8OS and a molecular weight of 116.18 g/mol. Its IUPAC name is 3,7-dihydro-2H-1,4-oxathiepine.

Molecular Properties

Compound Name3,7-dihydro-2H-1,4-oxathiepine
PubChem CID12602855
Molecular FormulaC5H8OS
Molecular Weight116.18 g/mol
Exact Mass116.03
IUPAC Name3,7-dihydro-2H-1,4-oxathiepine
SMILESC1=CSCCOC1
InChIInChI=1S/C5H8OS/c1-2-6-3-5-7-4-1/h1,4H,2-3,5H2
InChIKeyIUTCHIQNIJYHDC-UHFFFAOYSA-N
XLogP1.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.18
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(Prop-2-enoxymethyl)thiirane
CID 137593
7H-1,4-oxathiepine
CID 23353081
Thioallyl-ether
CID 87282897
O-prop-2-enyl prop-2-enylsulfanylmethanethioate
CID 88030236
1-Methoxy-4-(methylthio)but-2-ene
CID 5367859
O-prop-2-enyl ethylsulfanylmethanethioate
CID 14324991
3-Methoxy-3-methylsulfanylprop-1-ene
CID 18720097
2,2-Dimethyl-4,7-dihydro-1,3-oxathiepine
CID 20330476
2-Methylsulfanyl-2,5-dihydrofuran
CID 54192769
2-Prop-2-enoxyethanethiol
CID 57003765
3-Prop-2-enoxypropane-1-thiol
CID 57270840
3-Methoxy-1-methylsulfanylprop-1-ene
CID 73833013

Frequently Asked Questions

What is the IUPAC name of 3,7-dihydro-2H-1,4-oxathiepine?
The IUPAC name of 3,7-dihydro-2H-1,4-oxathiepine (CID 12602855) is 3,7-dihydro-2H-1,4-oxathiepine.
What is the SMILES notation for 3,7-dihydro-2H-1,4-oxathiepine?
The canonical SMILES for 3,7-dihydro-2H-1,4-oxathiepine is C1=CSCCOC1.
What is the InChIKey of 3,7-dihydro-2H-1,4-oxathiepine?
The InChIKey is IUTCHIQNIJYHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8OS/c1-2-6-3-5-7-4-1/h1,4H,2-3,5H2.
What are the key properties of 3,7-dihydro-2H-1,4-oxathiepine?
3,7-dihydro-2H-1,4-oxathiepine has a molecular weight of 116.18 g/mol, XLogP of 1.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dihydro-2H-1,4-oxathiepine is sourced from PubChem (CID 12602855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).