8-[1-(disulfanyl)ethyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane

C13H26N2S2 — CID 170207603

IUPAC8-[1-(disulfanyl)ethyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane
SMILESCC(C)N1CCC2(CCN(C(C)SS)CC2)C1
InChIInChI=1S/C13H26N2S2/c1-11(2)15-9-6-13(10-15)4-7-14(8-5-13)12(3)17-16/h11-12,16H,4-10H2,1-3H3
InChIKeyXKTJXURITMMHCJ-UHFFFAOYSA-N
MW274.50 g/mol
LogP3.11
Rot. Bonds3

About 8-[1-(disulfanyl)ethyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane

8-[1-(disulfanyl)ethyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane (PubChem CID 170207603) has the molecular formula C13H26N2S2 and a molecular weight of 274.50 g/mol. Its IUPAC name is 8-[1-(disulfanyl)ethyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane.

Molecular Properties

Compound Name8-[1-(disulfanyl)ethyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane
PubChem CID170207603
Molecular FormulaC13H26N2S2
Molecular Weight274.50 g/mol
Exact Mass274.15
IUPAC Name8-[1-(disulfanyl)ethyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane
SMILESCC(C)N1CCC2(CCN(C(C)SS)CC2)C1
InChIInChI=1S/C13H26N2S2/c1-11(2)15-9-6-13(10-15)4-7-14(8-5-13)12(3)17-16/h11-12,16H,4-10H2,1-3H3
InChIKeyXKTJXURITMMHCJ-UHFFFAOYSA-N
XLogP3.11
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.50
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[1-(disulfanyl)ethyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane?
The IUPAC name of 8-[1-(disulfanyl)ethyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane (CID 170207603) is 8-[1-(disulfanyl)ethyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane.
What is the SMILES notation for 8-[1-(disulfanyl)ethyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane?
The canonical SMILES for 8-[1-(disulfanyl)ethyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane is CC(C)N1CCC2(CCN(C(C)SS)CC2)C1.
What is the InChIKey of 8-[1-(disulfanyl)ethyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane?
The InChIKey is XKTJXURITMMHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2S2/c1-11(2)15-9-6-13(10-15)4-7-14(8-5-13)12(3)17-16/h11-12,16H,4-10H2,1-3H3.
What are the key properties of 8-[1-(disulfanyl)ethyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane?
8-[1-(disulfanyl)ethyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane has a molecular weight of 274.50 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(disulfanyl)ethyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane is sourced from PubChem (CID 170207603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).