4-[(2-methylthiolan-2-yl)methyl]-3-propan-2-yl-1,4-diazaspiro[5.5]undecane

C18H34N2S — CID 80724143

IUPAC4-[(2-methylthiolan-2-yl)methyl]-3-propan-2-yl-1,4-diazaspiro[5.5]undecane
SMILESCC(C)C1CNC2(CCCCC2)CN1CC1(C)CCCS1
InChIInChI=1S/C18H34N2S/c1-15(2)16-12-19-18(9-5-4-6-10-18)14-20(16)13-17(3)8-7-11-21-17/h15-16,19H,4-14H2,1-3H3
InChIKeyVWSXZFGTEWQPIO-UHFFFAOYSA-N
MW310.55 g/mol
LogP3.90
Rot. Bonds3

About 4-[(2-methylthiolan-2-yl)methyl]-3-propan-2-yl-1,4-diazaspiro[5.5]undecane

4-[(2-methylthiolan-2-yl)methyl]-3-propan-2-yl-1,4-diazaspiro[5.5]undecane (PubChem CID 80724143) has the molecular formula C18H34N2S and a molecular weight of 310.55 g/mol. Its IUPAC name is 4-[(2-methylthiolan-2-yl)methyl]-3-propan-2-yl-1,4-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name4-[(2-methylthiolan-2-yl)methyl]-3-propan-2-yl-1,4-diazaspiro[5.5]undecane
PubChem CID80724143
Molecular FormulaC18H34N2S
Molecular Weight310.55 g/mol
Exact Mass310.24
IUPAC Name4-[(2-methylthiolan-2-yl)methyl]-3-propan-2-yl-1,4-diazaspiro[5.5]undecane
SMILESCC(C)C1CNC2(CCCCC2)CN1CC1(C)CCCS1
InChIInChI=1S/C18H34N2S/c1-15(2)16-12-19-18(9-5-4-6-10-18)14-20(16)13-17(3)8-7-11-21-17/h15-16,19H,4-14H2,1-3H3
InChIKeyVWSXZFGTEWQPIO-UHFFFAOYSA-N
XLogP3.90
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.55
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-methylthiolan-2-yl)methyl]-2-propan-2-ylpiperazine
CID 80725162
2,5,5-trimethyl-1-[(2-methylthiolan-2-yl)methyl]piperazine
CID 80724680
5,5-diethyl-2-methyl-1-[(2-methylthiolan-2-yl)methyl]piperazine
CID 80730112
9-(2-methylbutyl)-8-propan-2-yl-6,9-diazaspiro[4.5]decane
CID 64878139
9-(5-methylhexyl)-8-propan-2-yl-6,9-diazaspiro[4.5]decane
CID 115327089
N,N-dimethyl-4-(3-propan-2-yl-1,4-diazaspiro[5.5]undecan-4-yl)butan-1-amine
CID 64946582
9-(2-ethoxyethyl)-8-propan-2-yl-6,9-diazaspiro[4.5]decane
CID 64878522
4-[(3-propan-2-yl-1,4-diazaspiro[5.5]undecan-4-yl)methyl]-1,3-thiazole
CID 64942380
4-(oxan-2-ylmethyl)-3-propan-2-yl-1,4-diazaspiro[5.5]undecane
CID 64875697
4-[2-(oxolan-2-yl)ethyl]-3-propan-2-yl-1,4-diazaspiro[5.5]undecane
CID 64947296
9-(3-methylsulfonylpropyl)-8-propan-2-yl-6,9-diazaspiro[4.5]decane
CID 64876601
8-propan-2-yl-9-(2,2,3,3-tetramethylcyclopropyl)-6,9-diazaspiro[4.5]decane
CID 79350195

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylthiolan-2-yl)methyl]-3-propan-2-yl-1,4-diazaspiro[5.5]undecane?
The IUPAC name of 4-[(2-methylthiolan-2-yl)methyl]-3-propan-2-yl-1,4-diazaspiro[5.5]undecane (CID 80724143) is 4-[(2-methylthiolan-2-yl)methyl]-3-propan-2-yl-1,4-diazaspiro[5.5]undecane.
What is the SMILES notation for 4-[(2-methylthiolan-2-yl)methyl]-3-propan-2-yl-1,4-diazaspiro[5.5]undecane?
The canonical SMILES for 4-[(2-methylthiolan-2-yl)methyl]-3-propan-2-yl-1,4-diazaspiro[5.5]undecane is CC(C)C1CNC2(CCCCC2)CN1CC1(C)CCCS1.
What is the InChIKey of 4-[(2-methylthiolan-2-yl)methyl]-3-propan-2-yl-1,4-diazaspiro[5.5]undecane?
The InChIKey is VWSXZFGTEWQPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2S/c1-15(2)16-12-19-18(9-5-4-6-10-18)14-20(16)13-17(3)8-7-11-21-17/h15-16,19H,4-14H2,1-3H3.
What are the key properties of 4-[(2-methylthiolan-2-yl)methyl]-3-propan-2-yl-1,4-diazaspiro[5.5]undecane?
4-[(2-methylthiolan-2-yl)methyl]-3-propan-2-yl-1,4-diazaspiro[5.5]undecane has a molecular weight of 310.55 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylthiolan-2-yl)methyl]-3-propan-2-yl-1,4-diazaspiro[5.5]undecane is sourced from PubChem (CID 80724143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).