2',2'-diethyl-6',6'-dimethyl-1'-sulfanylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]

C17H31NO2S — CID 142146345

IUPAC2',2'-diethyl-6',6'-dimethyl-1'-sulfanylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]
SMILESCCC1(CC)CC2(CC(C)(C)N1S)OC1CCCCC1O2
InChIInChI=1S/C17H31NO2S/c1-5-16(6-2)12-17(11-15(3,4)18(16)21)19-13-9-7-8-10-14(13)20-17/h13-14,21H,5-12H2,1-4H3
InChIKeyALHPFHCIEMHFAJ-UHFFFAOYSA-N
MW313.51 g/mol
LogP4.32
Rot. Bonds2

About 2',2'-diethyl-6',6'-dimethyl-1'-sulfanylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]

2',2'-diethyl-6',6'-dimethyl-1'-sulfanylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine] (PubChem CID 142146345) has the molecular formula C17H31NO2S and a molecular weight of 313.51 g/mol. Its IUPAC name is 2',2'-diethyl-6',6'-dimethyl-1'-sulfanylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine].

Molecular Properties

Compound Name2',2'-diethyl-6',6'-dimethyl-1'-sulfanylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]
PubChem CID142146345
Molecular FormulaC17H31NO2S
Molecular Weight313.51 g/mol
Exact Mass313.21
IUPAC Name2',2'-diethyl-6',6'-dimethyl-1'-sulfanylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]
SMILESCCC1(CC)CC2(CC(C)(C)N1S)OC1CCCCC1O2
InChIInChI=1S/C17H31NO2S/c1-5-16(6-2)12-17(11-15(3,4)18(16)21)19-13-9-7-8-10-14(13)20-17/h13-14,21H,5-12H2,1-4H3
InChIKeyALHPFHCIEMHFAJ-UHFFFAOYSA-N
XLogP4.32
TPSA21.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.51
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2',2'-diethyl-6',6'-dimethyl-1'-sulfanylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2',2'-diethyl-6',6'-dimethyl-1'-(1-phenylethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]
CID 58982491
2',2'-diethyl-1'-hydroxy-6',6'-dimethylspiro[3,5-dioxatricyclo[5.4.0.02,6]undecane-4,4'-piperidine]
CID 69266599
(3,10,10-triethyl-8,8-dimethyl-9-sulfanyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methanol
CID 142146351
4,4-diethoxy-2,2-diethyl-6,6-dimethyl-1-sulfanylpiperidine
CID 142146363
dimethyl 7,7-diethyl-8-hydroxy-9,9-dimethyl-1,4-dioxa-8-azaspiro[4.5]decane-2,3-dicarboxylate
CID 91325032
2,2-dimethyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxole
CID 101128418
3,7,7-triethyl-8-hydroxy-9,9-dimethyl-1,4-dioxa-8-azaspiro[4.5]decane
CID 68842482
(7,7-diethyl-8-hydroxy-9,9-dimethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methanol
CID 68841232
2',2',6',6'-tetramethyl-1'-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]
CID 58759296
(3aS,9aS)-2-(bromomethyl)-2-methyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxole
CID 10587607
CID 58982404
CID 58982404
(3,3,10,10-tetraethyl-8,8-dimethyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)oxidanium
CID 163942541

Frequently Asked Questions

What is the IUPAC name of 2',2'-diethyl-6',6'-dimethyl-1'-sulfanylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]?
The IUPAC name of 2',2'-diethyl-6',6'-dimethyl-1'-sulfanylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine] (CID 142146345) is 2',2'-diethyl-6',6'-dimethyl-1'-sulfanylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine].
What is the SMILES notation for 2',2'-diethyl-6',6'-dimethyl-1'-sulfanylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]?
The canonical SMILES for 2',2'-diethyl-6',6'-dimethyl-1'-sulfanylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine] is CCC1(CC)CC2(CC(C)(C)N1S)OC1CCCCC1O2.
What is the InChIKey of 2',2'-diethyl-6',6'-dimethyl-1'-sulfanylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]?
The InChIKey is ALHPFHCIEMHFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO2S/c1-5-16(6-2)12-17(11-15(3,4)18(16)21)19-13-9-7-8-10-14(13)20-17/h13-14,21H,5-12H2,1-4H3.
What are the key properties of 2',2'-diethyl-6',6'-dimethyl-1'-sulfanylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]?
2',2'-diethyl-6',6'-dimethyl-1'-sulfanylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine] has a molecular weight of 313.51 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2',2'-diethyl-6',6'-dimethyl-1'-sulfanylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine] is sourced from PubChem (CID 142146345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).