N-(6-methylheptan-2-yl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine

C17H33NOS — CID 79895081

IUPACN-(6-methylheptan-2-yl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
SMILESCC(C)CCCC(C)NC1CCOC2(CCSCC2)C1
InChIInChI=1S/C17H33NOS/c1-14(2)5-4-6-15(3)18-16-7-10-19-17(13-16)8-11-20-12-9-17/h14-16,18H,4-13H2,1-3H3
InChIKeyXDGAFXFVFYZZDX-UHFFFAOYSA-N
MW299.52 g/mol
LogP4.24
Rot. Bonds6

About N-(6-methylheptan-2-yl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine

N-(6-methylheptan-2-yl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine (PubChem CID 79895081) has the molecular formula C17H33NOS and a molecular weight of 299.52 g/mol. Its IUPAC name is N-(6-methylheptan-2-yl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine.

Molecular Properties

Compound NameN-(6-methylheptan-2-yl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
PubChem CID79895081
Molecular FormulaC17H33NOS
Molecular Weight299.52 g/mol
Exact Mass299.23
IUPAC NameN-(6-methylheptan-2-yl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
SMILESCC(C)CCCC(C)NC1CCOC2(CCSCC2)C1
InChIInChI=1S/C17H33NOS/c1-14(2)5-4-6-15(3)18-16-7-10-19-17(13-16)8-11-20-12-9-17/h14-16,18H,4-13H2,1-3H3
InChIKeyXDGAFXFVFYZZDX-UHFFFAOYSA-N
XLogP4.24
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.52
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(6-methylheptan-2-yl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine?
The IUPAC name of N-(6-methylheptan-2-yl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine (CID 79895081) is N-(6-methylheptan-2-yl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine.
What is the SMILES notation for N-(6-methylheptan-2-yl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine?
The canonical SMILES for N-(6-methylheptan-2-yl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine is CC(C)CCCC(C)NC1CCOC2(CCSCC2)C1.
What is the InChIKey of N-(6-methylheptan-2-yl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine?
The InChIKey is XDGAFXFVFYZZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NOS/c1-14(2)5-4-6-15(3)18-16-7-10-19-17(13-16)8-11-20-12-9-17/h14-16,18H,4-13H2,1-3H3.
What are the key properties of N-(6-methylheptan-2-yl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine?
N-(6-methylheptan-2-yl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine has a molecular weight of 299.52 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methylheptan-2-yl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine is sourced from PubChem (CID 79895081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).