3-(1-adamantyl)-1,4-thiazepane 1-oxide

C15H25NOS — CID 66219264

IUPAC3-(1-adamantyl)-1,4-thiazepane 1-oxide
SMILESO=S1CCCNC(C23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C15H25NOS/c17-18-3-1-2-16-14(10-18)15-7-11-4-12(8-15)6-13(5-11)9-15/h11-14,16H,1-10H2
InChIKeyLPGDHFXSYBZSGD-UHFFFAOYSA-N
MW267.44 g/mol
LogP2.31
Rot. Bonds1

About 3-(1-adamantyl)-1,4-thiazepane 1-oxide

3-(1-adamantyl)-1,4-thiazepane 1-oxide (PubChem CID 66219264) has the molecular formula C15H25NOS and a molecular weight of 267.44 g/mol. Its IUPAC name is 3-(1-adamantyl)-1,4-thiazepane 1-oxide.

Molecular Properties

Compound Name3-(1-adamantyl)-1,4-thiazepane 1-oxide
PubChem CID66219264
Molecular FormulaC15H25NOS
Molecular Weight267.44 g/mol
Exact Mass267.17
IUPAC Name3-(1-adamantyl)-1,4-thiazepane 1-oxide
SMILESO=S1CCCNC(C23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C15H25NOS/c17-18-3-1-2-16-14(10-18)15-7-11-4-12(8-15)6-13(5-11)9-15/h11-14,16H,1-10H2
InChIKeyLPGDHFXSYBZSGD-UHFFFAOYSA-N
XLogP2.31
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-1,4-thiazepane 1-oxide?
The IUPAC name of 3-(1-adamantyl)-1,4-thiazepane 1-oxide (CID 66219264) is 3-(1-adamantyl)-1,4-thiazepane 1-oxide.
What is the SMILES notation for 3-(1-adamantyl)-1,4-thiazepane 1-oxide?
The canonical SMILES for 3-(1-adamantyl)-1,4-thiazepane 1-oxide is O=S1CCCNC(C23CC4CC(CC(C4)C2)C3)C1.
What is the InChIKey of 3-(1-adamantyl)-1,4-thiazepane 1-oxide?
The InChIKey is LPGDHFXSYBZSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NOS/c17-18-3-1-2-16-14(10-18)15-7-11-4-12(8-15)6-13(5-11)9-15/h11-14,16H,1-10H2.
What are the key properties of 3-(1-adamantyl)-1,4-thiazepane 1-oxide?
3-(1-adamantyl)-1,4-thiazepane 1-oxide has a molecular weight of 267.44 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-1,4-thiazepane 1-oxide is sourced from PubChem (CID 66219264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).