1-[(S)-1-adamantylsulfinyl]azepane

C16H27NOS — CID 11880939

IUPAC1-[(S)-1-adamantylsulfinyl]azepane
SMILESO=[S@](N1CCCCCC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H27NOS/c18-19(17-5-3-1-2-4-6-17)16-10-13-7-14(11-16)9-15(8-13)12-16/h13-15H,1-12H2/t13?,14?,15?,16?,19-/m0/s1
InChIKeyTYQKDUAHRRBOPB-ZWMYRTKRSA-N
MW281.46 g/mol
LogP3.49
Rot. Bonds2

About 1-[(S)-1-adamantylsulfinyl]azepane

1-[(S)-1-adamantylsulfinyl]azepane (PubChem CID 11880939) has the molecular formula C16H27NOS and a molecular weight of 281.46 g/mol. Its IUPAC name is 1-[(S)-1-adamantylsulfinyl]azepane.

Molecular Properties

Compound Name1-[(S)-1-adamantylsulfinyl]azepane
PubChem CID11880939
Molecular FormulaC16H27NOS
Molecular Weight281.46 g/mol
Exact Mass281.18
IUPAC Name1-[(S)-1-adamantylsulfinyl]azepane
SMILESO=[S@](N1CCCCCC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H27NOS/c18-19(17-5-3-1-2-4-6-17)16-10-13-7-14(11-16)9-15(8-13)12-16/h13-15H,1-12H2/t13?,14?,15?,16?,19-/m0/s1
InChIKeyTYQKDUAHRRBOPB-ZWMYRTKRSA-N
XLogP3.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.46
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(S)-1-adamantylsulfinyl]azepane?
The IUPAC name of 1-[(S)-1-adamantylsulfinyl]azepane (CID 11880939) is 1-[(S)-1-adamantylsulfinyl]azepane.
What is the SMILES notation for 1-[(S)-1-adamantylsulfinyl]azepane?
The canonical SMILES for 1-[(S)-1-adamantylsulfinyl]azepane is O=[S@](N1CCCCCC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[(S)-1-adamantylsulfinyl]azepane?
The InChIKey is TYQKDUAHRRBOPB-ZWMYRTKRSA-N. The full InChI is InChI=1S/C16H27NOS/c18-19(17-5-3-1-2-4-6-17)16-10-13-7-14(11-16)9-15(8-13)12-16/h13-15H,1-12H2/t13?,14?,15?,16?,19-/m0/s1.
What are the key properties of 1-[(S)-1-adamantylsulfinyl]azepane?
1-[(S)-1-adamantylsulfinyl]azepane has a molecular weight of 281.46 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-1-adamantylsulfinyl]azepane is sourced from PubChem (CID 11880939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).