(5R,9R)-N-[(1R)-1-(4-chlorophenyl)-2-methoxyethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine

C17H24ClNO2S — CID 124739500

IUPAC(5R,9R)-N-[(1R)-1-(4-chlorophenyl)-2-methoxyethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
SMILESCOC[C@H](N[C@@H]1CCO[C@@]2(CCSC2)C1)c1ccc(Cl)cc1
InChIInChI=1S/C17H24ClNO2S/c1-20-11-16(13-2-4-14(18)5-3-13)19-15-6-8-21-17(10-15)7-9-22-12-17/h2-5,15-16,19H,6-12H2,1H3/t15-,16+,17+/m1/s1
InChIKeySTYWTTLZSQMTHS-IKGGRYGDSA-N
MW341.90 g/mol
LogP3.67
Rot. Bonds5

About (5R,9R)-N-[(1R)-1-(4-chlorophenyl)-2-methoxyethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine

(5R,9R)-N-[(1R)-1-(4-chlorophenyl)-2-methoxyethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine (PubChem CID 124739500) has the molecular formula C17H24ClNO2S and a molecular weight of 341.90 g/mol. Its IUPAC name is (5R,9R)-N-[(1R)-1-(4-chlorophenyl)-2-methoxyethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine.

Molecular Properties

Compound Name(5R,9R)-N-[(1R)-1-(4-chlorophenyl)-2-methoxyethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
PubChem CID124739500
Molecular FormulaC17H24ClNO2S
Molecular Weight341.90 g/mol
Exact Mass341.12
IUPAC Name(5R,9R)-N-[(1R)-1-(4-chlorophenyl)-2-methoxyethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
SMILESCOC[C@H](N[C@@H]1CCO[C@@]2(CCSC2)C1)c1ccc(Cl)cc1
InChIInChI=1S/C17H24ClNO2S/c1-20-11-16(13-2-4-14(18)5-3-13)19-15-6-8-21-17(10-15)7-9-22-12-17/h2-5,15-16,19H,6-12H2,1H3/t15-,16+,17+/m1/s1
InChIKeySTYWTTLZSQMTHS-IKGGRYGDSA-N
XLogP3.67
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.90
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5R,9R)-N-[(1R)-1-(4-chlorophenyl)-2-methoxyethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine with MolForge

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Related Compounds

(5S,9R)-N-[(1R)-1-(4-chlorophenyl)-2-methoxyethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 124627004
N-[(1R)-1-(2-fluorophenyl)ethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 81379881
N-(1-thiophen-2-ylbutyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79895810
N-(1-ethoxypropan-2-yl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79895529
N-but-3-yn-2-yl-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 114416794
N-[1-(3-fluorophenyl)ethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79895880
N-[1-(furan-2-yl)ethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79895765
N-[(1S)-1-(furan-2-yl)ethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 81400625
N-(4-chloro-3-methoxyphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 107621556
N-(1-pyridin-2-ylethyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79895334
N-(4-phenylbutan-2-yl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79899295
2-fluoro-6-[(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methyl]phenol
CID 136521458

Frequently Asked Questions

What is the IUPAC name of (5R,9R)-N-[(1R)-1-(4-chlorophenyl)-2-methoxyethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine?
The IUPAC name of (5R,9R)-N-[(1R)-1-(4-chlorophenyl)-2-methoxyethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine (CID 124739500) is (5R,9R)-N-[(1R)-1-(4-chlorophenyl)-2-methoxyethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine.
What is the SMILES notation for (5R,9R)-N-[(1R)-1-(4-chlorophenyl)-2-methoxyethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine?
The canonical SMILES for (5R,9R)-N-[(1R)-1-(4-chlorophenyl)-2-methoxyethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine is COC[C@H](N[C@@H]1CCO[C@@]2(CCSC2)C1)c1ccc(Cl)cc1.
What is the InChIKey of (5R,9R)-N-[(1R)-1-(4-chlorophenyl)-2-methoxyethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine?
The InChIKey is STYWTTLZSQMTHS-IKGGRYGDSA-N. The full InChI is InChI=1S/C17H24ClNO2S/c1-20-11-16(13-2-4-14(18)5-3-13)19-15-6-8-21-17(10-15)7-9-22-12-17/h2-5,15-16,19H,6-12H2,1H3/t15-,16+,17+/m1/s1.
What are the key properties of (5R,9R)-N-[(1R)-1-(4-chlorophenyl)-2-methoxyethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine?
(5R,9R)-N-[(1R)-1-(4-chlorophenyl)-2-methoxyethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine has a molecular weight of 341.90 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,9R)-N-[(1R)-1-(4-chlorophenyl)-2-methoxyethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine is sourced from PubChem (CID 124739500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).