ethane;3,3,6-trimethyl-1,4-thiazepane

C10H23NS — CID 144511452

IUPACethane;3,3,6-trimethyl-1,4-thiazepane
SMILESCC.CC1CNC(C)(C)CSC1
InChIInChI=1S/C8H17NS.C2H6/c1-7-4-9-8(2,3)6-10-5-7;1-2/h7,9H,4-6H2,1-3H3;1-2H3
InChIKeyMUZNQIRKFZLNIN-UHFFFAOYSA-N
MW189.37 g/mol
LogP2.76
Rot. Bonds

About ethane;3,3,6-trimethyl-1,4-thiazepane

ethane;3,3,6-trimethyl-1,4-thiazepane (PubChem CID 144511452) has the molecular formula C10H23NS and a molecular weight of 189.37 g/mol. Its IUPAC name is ethane;3,3,6-trimethyl-1,4-thiazepane.

Molecular Properties

Compound Nameethane;3,3,6-trimethyl-1,4-thiazepane
PubChem CID144511452
Molecular FormulaC10H23NS
Molecular Weight189.37 g/mol
Exact Mass189.16
IUPAC Nameethane;3,3,6-trimethyl-1,4-thiazepane
SMILESCC.CC1CNC(C)(C)CSC1
InChIInChI=1S/C8H17NS.C2H6/c1-7-4-9-8(2,3)6-10-5-7;1-2/h7,9H,4-6H2,1-3H3;1-2H3
InChIKeyMUZNQIRKFZLNIN-UHFFFAOYSA-N
XLogP2.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.37
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;3,3,6-trimethyl-1,4-thiazepane?
The IUPAC name of ethane;3,3,6-trimethyl-1,4-thiazepane (CID 144511452) is ethane;3,3,6-trimethyl-1,4-thiazepane.
What is the SMILES notation for ethane;3,3,6-trimethyl-1,4-thiazepane?
The canonical SMILES for ethane;3,3,6-trimethyl-1,4-thiazepane is CC.CC1CNC(C)(C)CSC1.
What is the InChIKey of ethane;3,3,6-trimethyl-1,4-thiazepane?
The InChIKey is MUZNQIRKFZLNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NS.C2H6/c1-7-4-9-8(2,3)6-10-5-7;1-2/h7,9H,4-6H2,1-3H3;1-2H3.
What are the key properties of ethane;3,3,6-trimethyl-1,4-thiazepane?
ethane;3,3,6-trimethyl-1,4-thiazepane has a molecular weight of 189.37 g/mol, XLogP of 2.76, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3,3,6-trimethyl-1,4-thiazepane is sourced from PubChem (CID 144511452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).