(5R,7S)-7-methyl-1-pentyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide

C12H25N3O2S — CID 66931365

IUPAC(5R,7S)-7-methyl-1-pentyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
SMILESCCCCCN1[C@@]2(CCN[C@@H](C)C2)CNS1(=O)=O
InChIInChI=1S/C12H25N3O2S/c1-3-4-5-8-15-12(10-14-18(15,16)17)6-7-13-11(2)9-12/h11,13-14H,3-10H2,1-2H3/t11-,12+/m0/s1
InChIKeyAAKKCTRANFLNME-NWDGAFQWSA-N
MW275.42 g/mol
LogP0.84
Rot. Bonds4

About (5R,7S)-7-methyl-1-pentyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide

(5R,7S)-7-methyl-1-pentyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide (PubChem CID 66931365) has the molecular formula C12H25N3O2S and a molecular weight of 275.42 g/mol. Its IUPAC name is (5R,7S)-7-methyl-1-pentyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide.

Molecular Properties

Compound Name(5R,7S)-7-methyl-1-pentyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
PubChem CID66931365
Molecular FormulaC12H25N3O2S
Molecular Weight275.42 g/mol
Exact Mass275.17
IUPAC Name(5R,7S)-7-methyl-1-pentyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
SMILESCCCCCN1[C@@]2(CCN[C@@H](C)C2)CNS1(=O)=O
InChIInChI=1S/C12H25N3O2S/c1-3-4-5-8-15-12(10-14-18(15,16)17)6-7-13-11(2)9-12/h11,13-14H,3-10H2,1-2H3/t11-,12+/m0/s1
InChIKeyAAKKCTRANFLNME-NWDGAFQWSA-N
XLogP0.84
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,7S)-7-methyl-1-pentyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?
The IUPAC name of (5R,7S)-7-methyl-1-pentyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide (CID 66931365) is (5R,7S)-7-methyl-1-pentyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide.
What is the SMILES notation for (5R,7S)-7-methyl-1-pentyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?
The canonical SMILES for (5R,7S)-7-methyl-1-pentyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide is CCCCCN1[C@@]2(CCN[C@@H](C)C2)CNS1(=O)=O.
What is the InChIKey of (5R,7S)-7-methyl-1-pentyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?
The InChIKey is AAKKCTRANFLNME-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H25N3O2S/c1-3-4-5-8-15-12(10-14-18(15,16)17)6-7-13-11(2)9-12/h11,13-14H,3-10H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of (5R,7S)-7-methyl-1-pentyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?
(5R,7S)-7-methyl-1-pentyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide has a molecular weight of 275.42 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-7-methyl-1-pentyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide is sourced from PubChem (CID 66931365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).