4,7-dimethyl-1,4-thiazepane

C7H15NS — CID 15922088

IUPAC4,7-dimethyl-1,4-thiazepane
SMILESCC1CCN(C)CCS1
InChIInChI=1S/C7H15NS/c1-7-3-4-8(2)5-6-9-7/h7H,3-6H2,1-2H3
InChIKeyGHUBWDLEUBKLHR-UHFFFAOYSA-N
MW145.27 g/mol
LogP1.44
Rot. Bonds

About 4,7-dimethyl-1,4-thiazepane

4,7-dimethyl-1,4-thiazepane (PubChem CID 15922088) has the molecular formula C7H15NS and a molecular weight of 145.27 g/mol. Its IUPAC name is 4,7-dimethyl-1,4-thiazepane.

Molecular Properties

Compound Name4,7-dimethyl-1,4-thiazepane
PubChem CID15922088
Molecular FormulaC7H15NS
Molecular Weight145.27 g/mol
Exact Mass145.09
IUPAC Name4,7-dimethyl-1,4-thiazepane
SMILESCC1CCN(C)CCS1
InChIInChI=1S/C7H15NS/c1-7-3-4-8(2)5-6-9-7/h7H,3-6H2,1-2H3
InChIKeyGHUBWDLEUBKLHR-UHFFFAOYSA-N
XLogP1.44
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.27
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-1,4-thiazepane?
The IUPAC name of 4,7-dimethyl-1,4-thiazepane (CID 15922088) is 4,7-dimethyl-1,4-thiazepane.
What is the SMILES notation for 4,7-dimethyl-1,4-thiazepane?
The canonical SMILES for 4,7-dimethyl-1,4-thiazepane is CC1CCN(C)CCS1.
What is the InChIKey of 4,7-dimethyl-1,4-thiazepane?
The InChIKey is GHUBWDLEUBKLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NS/c1-7-3-4-8(2)5-6-9-7/h7H,3-6H2,1-2H3.
What are the key properties of 4,7-dimethyl-1,4-thiazepane?
4,7-dimethyl-1,4-thiazepane has a molecular weight of 145.27 g/mol, XLogP of 1.44, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-1,4-thiazepane is sourced from PubChem (CID 15922088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).