ethane;4-methyl-5-prop-1-en-2-yl-1,4,5-thiadiazepane 1-oxide

C10H22N2OS — CID 90742220

IUPACethane;4-methyl-5-prop-1-en-2-yl-1,4,5-thiadiazepane 1-oxide
SMILESC=C(C)N1CCS(=O)CCN1C.CC
InChIInChI=1S/C8H16N2OS.C2H6/c1-8(2)10-5-7-12(11)6-4-9(10)3;1-2/h1,4-7H2,2-3H3;1-2H3
InChIKeyXPDMDIGAQPZVHN-UHFFFAOYSA-N
MW218.37 g/mol
LogP1.46
Rot. Bonds1

About ethane;4-methyl-5-prop-1-en-2-yl-1,4,5-thiadiazepane 1-oxide

ethane;4-methyl-5-prop-1-en-2-yl-1,4,5-thiadiazepane 1-oxide (PubChem CID 90742220) has the molecular formula C10H22N2OS and a molecular weight of 218.37 g/mol. Its IUPAC name is ethane;4-methyl-5-prop-1-en-2-yl-1,4,5-thiadiazepane 1-oxide.

Molecular Properties

Compound Nameethane;4-methyl-5-prop-1-en-2-yl-1,4,5-thiadiazepane 1-oxide
PubChem CID90742220
Molecular FormulaC10H22N2OS
Molecular Weight218.37 g/mol
Exact Mass218.15
IUPAC Nameethane;4-methyl-5-prop-1-en-2-yl-1,4,5-thiadiazepane 1-oxide
SMILESC=C(C)N1CCS(=O)CCN1C.CC
InChIInChI=1S/C8H16N2OS.C2H6/c1-8(2)10-5-7-12(11)6-4-9(10)3;1-2/h1,4-7H2,2-3H3;1-2H3
InChIKeyXPDMDIGAQPZVHN-UHFFFAOYSA-N
XLogP1.46
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.37
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-5-prop-1-en-2-yl-1,4,5-thiadiazepane 1-oxide?
The IUPAC name of ethane;4-methyl-5-prop-1-en-2-yl-1,4,5-thiadiazepane 1-oxide (CID 90742220) is ethane;4-methyl-5-prop-1-en-2-yl-1,4,5-thiadiazepane 1-oxide.
What is the SMILES notation for ethane;4-methyl-5-prop-1-en-2-yl-1,4,5-thiadiazepane 1-oxide?
The canonical SMILES for ethane;4-methyl-5-prop-1-en-2-yl-1,4,5-thiadiazepane 1-oxide is C=C(C)N1CCS(=O)CCN1C.CC.
What is the InChIKey of ethane;4-methyl-5-prop-1-en-2-yl-1,4,5-thiadiazepane 1-oxide?
The InChIKey is XPDMDIGAQPZVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2OS.C2H6/c1-8(2)10-5-7-12(11)6-4-9(10)3;1-2/h1,4-7H2,2-3H3;1-2H3.
What are the key properties of ethane;4-methyl-5-prop-1-en-2-yl-1,4,5-thiadiazepane 1-oxide?
ethane;4-methyl-5-prop-1-en-2-yl-1,4,5-thiadiazepane 1-oxide has a molecular weight of 218.37 g/mol, XLogP of 1.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-5-prop-1-en-2-yl-1,4,5-thiadiazepane 1-oxide is sourced from PubChem (CID 90742220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).