N-(thian-2-ylmethyl)-1,4-dioxaspiro[4.5]decan-8-amine

C14H25NO2S — CID 80599976

IUPACN-(thian-2-ylmethyl)-1,4-dioxaspiro[4.5]decan-8-amine
SMILESC1CCC(CNC2CCC3(CC2)OCCO3)SC1
InChIInChI=1S/C14H25NO2S/c1-2-10-18-13(3-1)11-15-12-4-6-14(7-5-12)16-8-9-17-14/h12-13,15H,1-11H2
InChIKeyVHOJBCBFRHCUAJ-UHFFFAOYSA-N
MW271.43 g/mol
LogP2.55
Rot. Bonds3

About N-(thian-2-ylmethyl)-1,4-dioxaspiro[4.5]decan-8-amine

N-(thian-2-ylmethyl)-1,4-dioxaspiro[4.5]decan-8-amine (PubChem CID 80599976) has the molecular formula C14H25NO2S and a molecular weight of 271.43 g/mol. Its IUPAC name is N-(thian-2-ylmethyl)-1,4-dioxaspiro[4.5]decan-8-amine.

Molecular Properties

Compound NameN-(thian-2-ylmethyl)-1,4-dioxaspiro[4.5]decan-8-amine
PubChem CID80599976
Molecular FormulaC14H25NO2S
Molecular Weight271.43 g/mol
Exact Mass271.16
IUPAC NameN-(thian-2-ylmethyl)-1,4-dioxaspiro[4.5]decan-8-amine
SMILESC1CCC(CNC2CCC3(CC2)OCCO3)SC1
InChIInChI=1S/C14H25NO2S/c1-2-10-18-13(3-1)11-15-12-4-6-14(7-5-12)16-8-9-17-14/h12-13,15H,1-11H2
InChIKeyVHOJBCBFRHCUAJ-UHFFFAOYSA-N
XLogP2.55
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(thian-2-ylmethyl)-1,4-dioxaspiro[4.5]decan-8-amine?
The IUPAC name of N-(thian-2-ylmethyl)-1,4-dioxaspiro[4.5]decan-8-amine (CID 80599976) is N-(thian-2-ylmethyl)-1,4-dioxaspiro[4.5]decan-8-amine.
What is the SMILES notation for N-(thian-2-ylmethyl)-1,4-dioxaspiro[4.5]decan-8-amine?
The canonical SMILES for N-(thian-2-ylmethyl)-1,4-dioxaspiro[4.5]decan-8-amine is C1CCC(CNC2CCC3(CC2)OCCO3)SC1.
What is the InChIKey of N-(thian-2-ylmethyl)-1,4-dioxaspiro[4.5]decan-8-amine?
The InChIKey is VHOJBCBFRHCUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2S/c1-2-10-18-13(3-1)11-15-12-4-6-14(7-5-12)16-8-9-17-14/h12-13,15H,1-11H2.
What are the key properties of N-(thian-2-ylmethyl)-1,4-dioxaspiro[4.5]decan-8-amine?
N-(thian-2-ylmethyl)-1,4-dioxaspiro[4.5]decan-8-amine has a molecular weight of 271.43 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(thian-2-ylmethyl)-1,4-dioxaspiro[4.5]decan-8-amine is sourced from PubChem (CID 80599976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).