9-(2,2-dimethylpropyl)-2-(1,4-dithiepan-6-yl)-2,9-diazaspiro[4.5]decane

C18H34N2S2 — CID 45247068

IUPAC9-(2,2-dimethylpropyl)-2-(1,4-dithiepan-6-yl)-2,9-diazaspiro[4.5]decane
SMILESCC(C)(C)CN1CCCC2(CCN(C3CSCCSC3)C2)C1
InChIInChI=1S/C18H34N2S2/c1-17(2,3)13-19-7-4-5-18(14-19)6-8-20(15-18)16-11-21-9-10-22-12-16/h16H,4-15H2,1-3H3
InChIKeyVBDQHFBJVNXPFA-UHFFFAOYSA-N
MW342.62 g/mol
LogP3.67
Rot. Bonds2

About 9-(2,2-dimethylpropyl)-2-(1,4-dithiepan-6-yl)-2,9-diazaspiro[4.5]decane

9-(2,2-dimethylpropyl)-2-(1,4-dithiepan-6-yl)-2,9-diazaspiro[4.5]decane (PubChem CID 45247068) has the molecular formula C18H34N2S2 and a molecular weight of 342.62 g/mol. Its IUPAC name is 9-(2,2-dimethylpropyl)-2-(1,4-dithiepan-6-yl)-2,9-diazaspiro[4.5]decane.

Molecular Properties

Compound Name9-(2,2-dimethylpropyl)-2-(1,4-dithiepan-6-yl)-2,9-diazaspiro[4.5]decane
PubChem CID45247068
Molecular FormulaC18H34N2S2
Molecular Weight342.62 g/mol
Exact Mass342.22
IUPAC Name9-(2,2-dimethylpropyl)-2-(1,4-dithiepan-6-yl)-2,9-diazaspiro[4.5]decane
SMILESCC(C)(C)CN1CCCC2(CCN(C3CSCCSC3)C2)C1
InChIInChI=1S/C18H34N2S2/c1-17(2,3)13-19-7-4-5-18(14-19)6-8-20(15-18)16-11-21-9-10-22-12-16/h16H,4-15H2,1-3H3
InChIKeyVBDQHFBJVNXPFA-UHFFFAOYSA-N
XLogP3.67
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.62
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(2,2-dimethylpropyl)-2-(1,4-dithiepan-6-yl)-2,9-diazaspiro[4.5]decane?
The IUPAC name of 9-(2,2-dimethylpropyl)-2-(1,4-dithiepan-6-yl)-2,9-diazaspiro[4.5]decane (CID 45247068) is 9-(2,2-dimethylpropyl)-2-(1,4-dithiepan-6-yl)-2,9-diazaspiro[4.5]decane.
What is the SMILES notation for 9-(2,2-dimethylpropyl)-2-(1,4-dithiepan-6-yl)-2,9-diazaspiro[4.5]decane?
The canonical SMILES for 9-(2,2-dimethylpropyl)-2-(1,4-dithiepan-6-yl)-2,9-diazaspiro[4.5]decane is CC(C)(C)CN1CCCC2(CCN(C3CSCCSC3)C2)C1.
What is the InChIKey of 9-(2,2-dimethylpropyl)-2-(1,4-dithiepan-6-yl)-2,9-diazaspiro[4.5]decane?
The InChIKey is VBDQHFBJVNXPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2S2/c1-17(2,3)13-19-7-4-5-18(14-19)6-8-20(15-18)16-11-21-9-10-22-12-16/h16H,4-15H2,1-3H3.
What are the key properties of 9-(2,2-dimethylpropyl)-2-(1,4-dithiepan-6-yl)-2,9-diazaspiro[4.5]decane?
9-(2,2-dimethylpropyl)-2-(1,4-dithiepan-6-yl)-2,9-diazaspiro[4.5]decane has a molecular weight of 342.62 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,2-dimethylpropyl)-2-(1,4-dithiepan-6-yl)-2,9-diazaspiro[4.5]decane is sourced from PubChem (CID 45247068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).