2-ethyl-5,6,6-trimethyl-4,7-di(propan-2-yl)-1,4-thiazepane

C16H33NS — CID 134536339

IUPAC2-ethyl-5,6,6-trimethyl-4,7-di(propan-2-yl)-1,4-thiazepane
SMILESCCC1CN(C(C)C)C(C)C(C)(C)C(C(C)C)S1
InChIInChI=1S/C16H33NS/c1-9-14-10-17(12(4)5)13(6)16(7,8)15(18-14)11(2)3/h11-15H,9-10H2,1-8H3
InChIKeyYUMWHGABJSZZTQ-UHFFFAOYSA-N
MW271.51 g/mol
LogP4.66
Rot. Bonds3

About 2-ethyl-5,6,6-trimethyl-4,7-di(propan-2-yl)-1,4-thiazepane

2-ethyl-5,6,6-trimethyl-4,7-di(propan-2-yl)-1,4-thiazepane (PubChem CID 134536339) has the molecular formula C16H33NS and a molecular weight of 271.51 g/mol. Its IUPAC name is 2-ethyl-5,6,6-trimethyl-4,7-di(propan-2-yl)-1,4-thiazepane.

Molecular Properties

Compound Name2-ethyl-5,6,6-trimethyl-4,7-di(propan-2-yl)-1,4-thiazepane
PubChem CID134536339
Molecular FormulaC16H33NS
Molecular Weight271.51 g/mol
Exact Mass271.23
IUPAC Name2-ethyl-5,6,6-trimethyl-4,7-di(propan-2-yl)-1,4-thiazepane
SMILESCCC1CN(C(C)C)C(C)C(C)(C)C(C(C)C)S1
InChIInChI=1S/C16H33NS/c1-9-14-10-17(12(4)5)13(6)16(7,8)15(18-14)11(2)3/h11-15H,9-10H2,1-8H3
InChIKeyYUMWHGABJSZZTQ-UHFFFAOYSA-N
XLogP4.66
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.51
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5,6,6-trimethyl-4,7-di(propan-2-yl)-1,4-thiazepane?
The IUPAC name of 2-ethyl-5,6,6-trimethyl-4,7-di(propan-2-yl)-1,4-thiazepane (CID 134536339) is 2-ethyl-5,6,6-trimethyl-4,7-di(propan-2-yl)-1,4-thiazepane.
What is the SMILES notation for 2-ethyl-5,6,6-trimethyl-4,7-di(propan-2-yl)-1,4-thiazepane?
The canonical SMILES for 2-ethyl-5,6,6-trimethyl-4,7-di(propan-2-yl)-1,4-thiazepane is CCC1CN(C(C)C)C(C)C(C)(C)C(C(C)C)S1.
What is the InChIKey of 2-ethyl-5,6,6-trimethyl-4,7-di(propan-2-yl)-1,4-thiazepane?
The InChIKey is YUMWHGABJSZZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NS/c1-9-14-10-17(12(4)5)13(6)16(7,8)15(18-14)11(2)3/h11-15H,9-10H2,1-8H3.
What are the key properties of 2-ethyl-5,6,6-trimethyl-4,7-di(propan-2-yl)-1,4-thiazepane?
2-ethyl-5,6,6-trimethyl-4,7-di(propan-2-yl)-1,4-thiazepane has a molecular weight of 271.51 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5,6,6-trimethyl-4,7-di(propan-2-yl)-1,4-thiazepane is sourced from PubChem (CID 134536339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).