3,7-dimethyl-1,4-thiazepane

C7H15NS — CID 66226495

IUPAC3,7-dimethyl-1,4-thiazepane
SMILESCC1CSC(C)CCN1
InChIInChI=1S/C7H15NS/c1-6-5-9-7(2)3-4-8-6/h6-8H,3-5H2,1-2H3
InChIKeyZKFRPGGCZKDRPF-UHFFFAOYSA-N
MW145.27 g/mol
LogP1.49
Rot. Bonds

About 3,7-dimethyl-1,4-thiazepane

3,7-dimethyl-1,4-thiazepane (PubChem CID 66226495) has the molecular formula C7H15NS and a molecular weight of 145.27 g/mol. Its IUPAC name is 3,7-dimethyl-1,4-thiazepane.

Molecular Properties

Compound Name3,7-dimethyl-1,4-thiazepane
PubChem CID66226495
Molecular FormulaC7H15NS
Molecular Weight145.27 g/mol
Exact Mass145.09
IUPAC Name3,7-dimethyl-1,4-thiazepane
SMILESCC1CSC(C)CCN1
InChIInChI=1S/C7H15NS/c1-6-5-9-7(2)3-4-8-6/h6-8H,3-5H2,1-2H3
InChIKeyZKFRPGGCZKDRPF-UHFFFAOYSA-N
XLogP1.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.27
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1,4-thiazepane?
The IUPAC name of 3,7-dimethyl-1,4-thiazepane (CID 66226495) is 3,7-dimethyl-1,4-thiazepane.
What is the SMILES notation for 3,7-dimethyl-1,4-thiazepane?
The canonical SMILES for 3,7-dimethyl-1,4-thiazepane is CC1CSC(C)CCN1.
What is the InChIKey of 3,7-dimethyl-1,4-thiazepane?
The InChIKey is ZKFRPGGCZKDRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NS/c1-6-5-9-7(2)3-4-8-6/h6-8H,3-5H2,1-2H3.
What are the key properties of 3,7-dimethyl-1,4-thiazepane?
3,7-dimethyl-1,4-thiazepane has a molecular weight of 145.27 g/mol, XLogP of 1.49, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1,4-thiazepane is sourced from PubChem (CID 66226495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).