N-[(7,7-dimethyl-5-thiaspiro[2.5]octan-2-yl)methyl]ethanamine

C12H23NS — CID 79946759

IUPACN-[(7,7-dimethyl-5-thiaspiro[2.5]octan-2-yl)methyl]ethanamine
SMILESCCNCC1CC12CSCC(C)(C)C2
InChIInChI=1S/C12H23NS/c1-4-13-6-10-5-12(10)7-11(2,3)8-14-9-12/h10,13H,4-9H2,1-3H3
InChIKeyYYIFTZYBSZEPHM-UHFFFAOYSA-N
MW213.39 g/mol
LogP2.77
Rot. Bonds3

About N-[(7,7-dimethyl-5-thiaspiro[2.5]octan-2-yl)methyl]ethanamine

N-[(7,7-dimethyl-5-thiaspiro[2.5]octan-2-yl)methyl]ethanamine (PubChem CID 79946759) has the molecular formula C12H23NS and a molecular weight of 213.39 g/mol. Its IUPAC name is N-[(7,7-dimethyl-5-thiaspiro[2.5]octan-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(7,7-dimethyl-5-thiaspiro[2.5]octan-2-yl)methyl]ethanamine
PubChem CID79946759
Molecular FormulaC12H23NS
Molecular Weight213.39 g/mol
Exact Mass213.16
IUPAC NameN-[(7,7-dimethyl-5-thiaspiro[2.5]octan-2-yl)methyl]ethanamine
SMILESCCNCC1CC12CSCC(C)(C)C2
InChIInChI=1S/C12H23NS/c1-4-13-6-10-5-12(10)7-11(2,3)8-14-9-12/h10,13H,4-9H2,1-3H3
InChIKeyYYIFTZYBSZEPHM-UHFFFAOYSA-N
XLogP2.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.39
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(7,7-dimethyl-5-thiaspiro[2.5]octan-2-yl)methyl]ethanamine?
The IUPAC name of N-[(7,7-dimethyl-5-thiaspiro[2.5]octan-2-yl)methyl]ethanamine (CID 79946759) is N-[(7,7-dimethyl-5-thiaspiro[2.5]octan-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(7,7-dimethyl-5-thiaspiro[2.5]octan-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(7,7-dimethyl-5-thiaspiro[2.5]octan-2-yl)methyl]ethanamine is CCNCC1CC12CSCC(C)(C)C2.
What is the InChIKey of N-[(7,7-dimethyl-5-thiaspiro[2.5]octan-2-yl)methyl]ethanamine?
The InChIKey is YYIFTZYBSZEPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NS/c1-4-13-6-10-5-12(10)7-11(2,3)8-14-9-12/h10,13H,4-9H2,1-3H3.
What are the key properties of N-[(7,7-dimethyl-5-thiaspiro[2.5]octan-2-yl)methyl]ethanamine?
N-[(7,7-dimethyl-5-thiaspiro[2.5]octan-2-yl)methyl]ethanamine has a molecular weight of 213.39 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7,7-dimethyl-5-thiaspiro[2.5]octan-2-yl)methyl]ethanamine is sourced from PubChem (CID 79946759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).