(3-methylimidazol-4-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine

C13H21N3OS — CID 82895864

IUPAC(3-methylimidazol-4-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
SMILESCn1cncc1C(N)C1CCOC2(CCSC2)C1
InChIInChI=1S/C13H21N3OS/c1-16-9-15-7-11(16)12(14)10-2-4-17-13(6-10)3-5-18-8-13/h7,9-10,12H,2-6,8,14H2,1H3
InChIKeyGMMJTUOGXAANBP-UHFFFAOYSA-N
MW267.40 g/mol
LogP1.72
Rot. Bonds2

About (3-methylimidazol-4-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine

(3-methylimidazol-4-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine (PubChem CID 82895864) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is (3-methylimidazol-4-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine.

Molecular Properties

Compound Name(3-methylimidazol-4-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
PubChem CID82895864
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name(3-methylimidazol-4-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
SMILESCn1cncc1C(N)C1CCOC2(CCSC2)C1
InChIInChI=1S/C13H21N3OS/c1-16-9-15-7-11(16)12(14)10-2-4-17-13(6-10)3-5-18-8-13/h7,9-10,12H,2-6,8,14H2,1H3
InChIKeyGMMJTUOGXAANBP-UHFFFAOYSA-N
XLogP1.72
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-methylimidazol-4-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine?
The IUPAC name of (3-methylimidazol-4-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine (CID 82895864) is (3-methylimidazol-4-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine.
What is the SMILES notation for (3-methylimidazol-4-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine?
The canonical SMILES for (3-methylimidazol-4-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine is Cn1cncc1C(N)C1CCOC2(CCSC2)C1.
What is the InChIKey of (3-methylimidazol-4-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine?
The InChIKey is GMMJTUOGXAANBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-16-9-15-7-11(16)12(14)10-2-4-17-13(6-10)3-5-18-8-13/h7,9-10,12H,2-6,8,14H2,1H3.
What are the key properties of (3-methylimidazol-4-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine?
(3-methylimidazol-4-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine has a molecular weight of 267.40 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylimidazol-4-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine is sourced from PubChem (CID 82895864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).