(5R,9R)-N-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-6-oxa-2-thiaspiro[4.5]decan-9-amine

C19H27NO2S — CID 129425296

IUPAC(5R,9R)-N-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
SMILESCOc1ccc2c(c1)CCC[C@@H]2N[C@@H]1CCO[C@@]2(CCSC2)C1
InChIInChI=1S/C19H27NO2S/c1-21-16-5-6-17-14(11-16)3-2-4-18(17)20-15-7-9-22-19(12-15)8-10-23-13-19/h5-6,11,15,18,20H,2-4,7-10,12-13H2,1H3/t15-,18+,19+/m1/s1
InChIKeyUUJUXCSTNKTQKE-MNEFBYGVSA-N
MW333.50 g/mol
LogP3.72
Rot. Bonds3

About (5R,9R)-N-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-6-oxa-2-thiaspiro[4.5]decan-9-amine

(5R,9R)-N-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-6-oxa-2-thiaspiro[4.5]decan-9-amine (PubChem CID 129425296) has the molecular formula C19H27NO2S and a molecular weight of 333.50 g/mol. Its IUPAC name is (5R,9R)-N-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-6-oxa-2-thiaspiro[4.5]decan-9-amine.

Molecular Properties

Compound Name(5R,9R)-N-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
PubChem CID129425296
Molecular FormulaC19H27NO2S
Molecular Weight333.50 g/mol
Exact Mass333.18
IUPAC Name(5R,9R)-N-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
SMILESCOc1ccc2c(c1)CCC[C@@H]2N[C@@H]1CCO[C@@]2(CCSC2)C1
InChIInChI=1S/C19H27NO2S/c1-21-16-5-6-17-14(11-16)3-2-4-18(17)20-15-7-9-22-19(12-15)8-10-23-13-19/h5-6,11,15,18,20H,2-4,7-10,12-13H2,1H3/t15-,18+,19+/m1/s1
InChIKeyUUJUXCSTNKTQKE-MNEFBYGVSA-N
XLogP3.72
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R,9R)-N-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-6-oxa-2-thiaspiro[4.5]decan-9-amine?
The IUPAC name of (5R,9R)-N-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-6-oxa-2-thiaspiro[4.5]decan-9-amine (CID 129425296) is (5R,9R)-N-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-6-oxa-2-thiaspiro[4.5]decan-9-amine.
What is the SMILES notation for (5R,9R)-N-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-6-oxa-2-thiaspiro[4.5]decan-9-amine?
The canonical SMILES for (5R,9R)-N-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-6-oxa-2-thiaspiro[4.5]decan-9-amine is COc1ccc2c(c1)CCC[C@@H]2N[C@@H]1CCO[C@@]2(CCSC2)C1.
What is the InChIKey of (5R,9R)-N-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-6-oxa-2-thiaspiro[4.5]decan-9-amine?
The InChIKey is UUJUXCSTNKTQKE-MNEFBYGVSA-N. The full InChI is InChI=1S/C19H27NO2S/c1-21-16-5-6-17-14(11-16)3-2-4-18(17)20-15-7-9-22-19(12-15)8-10-23-13-19/h5-6,11,15,18,20H,2-4,7-10,12-13H2,1H3/t15-,18+,19+/m1/s1.
What are the key properties of (5R,9R)-N-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-6-oxa-2-thiaspiro[4.5]decan-9-amine?
(5R,9R)-N-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-6-oxa-2-thiaspiro[4.5]decan-9-amine has a molecular weight of 333.50 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,9R)-N-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-6-oxa-2-thiaspiro[4.5]decan-9-amine is sourced from PubChem (CID 129425296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).