4,5,6,7-tetra(propan-2-yl)-1,4-thiazepane

C17H35NS — CID 153310497

IUPAC4,5,6,7-tetra(propan-2-yl)-1,4-thiazepane
SMILESCC(C)C1SCCN(C(C)C)C(C(C)C)C1C(C)C
InChIInChI=1S/C17H35NS/c1-11(2)15-16(12(3)4)18(14(7)8)9-10-19-17(15)13(5)6/h11-17H,9-10H2,1-8H3
InChIKeyPYJGHQLJTLKJSV-UHFFFAOYSA-N
MW285.54 g/mol
LogP4.76
Rot. Bonds4

About 4,5,6,7-tetra(propan-2-yl)-1,4-thiazepane

4,5,6,7-tetra(propan-2-yl)-1,4-thiazepane (PubChem CID 153310497) has the molecular formula C17H35NS and a molecular weight of 285.54 g/mol. Its IUPAC name is 4,5,6,7-tetra(propan-2-yl)-1,4-thiazepane.

Molecular Properties

Compound Name4,5,6,7-tetra(propan-2-yl)-1,4-thiazepane
PubChem CID153310497
Molecular FormulaC17H35NS
Molecular Weight285.54 g/mol
Exact Mass285.25
IUPAC Name4,5,6,7-tetra(propan-2-yl)-1,4-thiazepane
SMILESCC(C)C1SCCN(C(C)C)C(C(C)C)C1C(C)C
InChIInChI=1S/C17H35NS/c1-11(2)15-16(12(3)4)18(14(7)8)9-10-19-17(15)13(5)6/h11-17H,9-10H2,1-8H3
InChIKeyPYJGHQLJTLKJSV-UHFFFAOYSA-N
XLogP4.76
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.54
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetra(propan-2-yl)-1,4-thiazepane?
The IUPAC name of 4,5,6,7-tetra(propan-2-yl)-1,4-thiazepane (CID 153310497) is 4,5,6,7-tetra(propan-2-yl)-1,4-thiazepane.
What is the SMILES notation for 4,5,6,7-tetra(propan-2-yl)-1,4-thiazepane?
The canonical SMILES for 4,5,6,7-tetra(propan-2-yl)-1,4-thiazepane is CC(C)C1SCCN(C(C)C)C(C(C)C)C1C(C)C.
What is the InChIKey of 4,5,6,7-tetra(propan-2-yl)-1,4-thiazepane?
The InChIKey is PYJGHQLJTLKJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35NS/c1-11(2)15-16(12(3)4)18(14(7)8)9-10-19-17(15)13(5)6/h11-17H,9-10H2,1-8H3.
What are the key properties of 4,5,6,7-tetra(propan-2-yl)-1,4-thiazepane?
4,5,6,7-tetra(propan-2-yl)-1,4-thiazepane has a molecular weight of 285.54 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetra(propan-2-yl)-1,4-thiazepane is sourced from PubChem (CID 153310497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).