(5S,9S)-N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine

C17H29NOS — CID 129429099

IUPAC(5S,9S)-N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
SMILESCC1=CCC[C@H](C)[C@@H]1CN[C@H]1CCO[C@]2(CCSC2)C1
InChIInChI=1S/C17H29NOS/c1-13-4-3-5-14(2)16(13)11-18-15-6-8-19-17(10-15)7-9-20-12-17/h4,14-16,18H,3,5-12H2,1-2H3/t14-,15-,16+,17+/m0/s1
InChIKeyPCTABRSVSCXOCC-MWDXBVQZSA-N
MW295.49 g/mol
LogP3.62
Rot. Bonds3

About (5S,9S)-N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine

(5S,9S)-N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine (PubChem CID 129429099) has the molecular formula C17H29NOS and a molecular weight of 295.49 g/mol. Its IUPAC name is (5S,9S)-N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine.

Molecular Properties

Compound Name(5S,9S)-N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
PubChem CID129429099
Molecular FormulaC17H29NOS
Molecular Weight295.49 g/mol
Exact Mass295.20
IUPAC Name(5S,9S)-N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
SMILESCC1=CCC[C@H](C)[C@@H]1CN[C@H]1CCO[C@]2(CCSC2)C1
InChIInChI=1S/C17H29NOS/c1-13-4-3-5-14(2)16(13)11-18-15-6-8-19-17(10-15)7-9-20-12-17/h4,14-16,18H,3,5-12H2,1-2H3/t14-,15-,16+,17+/m0/s1
InChIKeyPCTABRSVSCXOCC-MWDXBVQZSA-N
XLogP3.62
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.49
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S,9S)-N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine?
The IUPAC name of (5S,9S)-N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine (CID 129429099) is (5S,9S)-N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine.
What is the SMILES notation for (5S,9S)-N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine?
The canonical SMILES for (5S,9S)-N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine is CC1=CCC[C@H](C)[C@@H]1CN[C@H]1CCO[C@]2(CCSC2)C1.
What is the InChIKey of (5S,9S)-N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine?
The InChIKey is PCTABRSVSCXOCC-MWDXBVQZSA-N. The full InChI is InChI=1S/C17H29NOS/c1-13-4-3-5-14(2)16(13)11-18-15-6-8-19-17(10-15)7-9-20-12-17/h4,14-16,18H,3,5-12H2,1-2H3/t14-,15-,16+,17+/m0/s1.
What are the key properties of (5S,9S)-N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine?
(5S,9S)-N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine has a molecular weight of 295.49 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S)-N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine is sourced from PubChem (CID 129429099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).