ethane;methane;4-methyl-1,4-thiazepane

C9H23NS — CID 142048797

IUPACethane;methane;4-methyl-1,4-thiazepane
SMILESC.CC.CN1CCCSCC1
InChIInChI=1S/C6H13NS.C2H6.CH4/c1-7-3-2-5-8-6-4-7;1-2;/h2-6H2,1H3;1-2H3;1H4
InChIKeyCGBJCEZPODYDLD-UHFFFAOYSA-N
MW177.36 g/mol
LogP2.72
Rot. Bonds

About ethane;methane;4-methyl-1,4-thiazepane

ethane;methane;4-methyl-1,4-thiazepane (PubChem CID 142048797) has the molecular formula C9H23NS and a molecular weight of 177.36 g/mol. Its IUPAC name is ethane;methane;4-methyl-1,4-thiazepane.

Molecular Properties

Compound Nameethane;methane;4-methyl-1,4-thiazepane
PubChem CID142048797
Molecular FormulaC9H23NS
Molecular Weight177.36 g/mol
Exact Mass177.16
IUPAC Nameethane;methane;4-methyl-1,4-thiazepane
SMILESC.CC.CN1CCCSCC1
InChIInChI=1S/C6H13NS.C2H6.CH4/c1-7-3-2-5-8-6-4-7;1-2;/h2-6H2,1H3;1-2H3;1H4
InChIKeyCGBJCEZPODYDLD-UHFFFAOYSA-N
XLogP2.72
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.36
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;methane;4-methyl-1,4-thiazepane?
The IUPAC name of ethane;methane;4-methyl-1,4-thiazepane (CID 142048797) is ethane;methane;4-methyl-1,4-thiazepane.
What is the SMILES notation for ethane;methane;4-methyl-1,4-thiazepane?
The canonical SMILES for ethane;methane;4-methyl-1,4-thiazepane is C.CC.CN1CCCSCC1.
What is the InChIKey of ethane;methane;4-methyl-1,4-thiazepane?
The InChIKey is CGBJCEZPODYDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NS.C2H6.CH4/c1-7-3-2-5-8-6-4-7;1-2;/h2-6H2,1H3;1-2H3;1H4.
What are the key properties of ethane;methane;4-methyl-1,4-thiazepane?
ethane;methane;4-methyl-1,4-thiazepane has a molecular weight of 177.36 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 ethane;methane;4-methyl-1,4-thiazepane is sourced from PubChem (CID 142048797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).