(5R)-3-[(4-methylsulfanylphenyl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione

C14H16N2O2S2 — CID 31276425

IUPAC(5R)-3-[(4-methylsulfanylphenyl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESCSc1ccc(CN2C(=O)N[C@]3(CCSC3)C2=O)cc1
InChIInChI=1S/C14H16N2O2S2/c1-19-11-4-2-10(3-5-11)8-16-12(17)14(15-13(16)18)6-7-20-9-14/h2-5H,6-9H2,1H3,(H,15,18)/t14-/m0/s1
InChIKeySBJHVANJCZUGQG-AWEZNQCLSA-N
MW308.43 g/mol
LogP2.34
Rot. Bonds3

About (5R)-3-[(4-methylsulfanylphenyl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione

(5R)-3-[(4-methylsulfanylphenyl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione (PubChem CID 31276425) has the molecular formula C14H16N2O2S2 and a molecular weight of 308.43 g/mol. Its IUPAC name is (5R)-3-[(4-methylsulfanylphenyl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name(5R)-3-[(4-methylsulfanylphenyl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
PubChem CID31276425
Molecular FormulaC14H16N2O2S2
Molecular Weight308.43 g/mol
Exact Mass308.07
IUPAC Name(5R)-3-[(4-methylsulfanylphenyl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESCSc1ccc(CN2C(=O)N[C@]3(CCSC3)C2=O)cc1
InChIInChI=1S/C14H16N2O2S2/c1-19-11-4-2-10(3-5-11)8-16-12(17)14(15-13(16)18)6-7-20-9-14/h2-5H,6-9H2,1H3,(H,15,18)/t14-/m0/s1
InChIKeySBJHVANJCZUGQG-AWEZNQCLSA-N
XLogP2.34
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-[(4-methylsulfanylphenyl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of (5R)-3-[(4-methylsulfanylphenyl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione (CID 31276425) is (5R)-3-[(4-methylsulfanylphenyl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for (5R)-3-[(4-methylsulfanylphenyl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for (5R)-3-[(4-methylsulfanylphenyl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione is CSc1ccc(CN2C(=O)N[C@]3(CCSC3)C2=O)cc1.
What is the InChIKey of (5R)-3-[(4-methylsulfanylphenyl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?
The InChIKey is SBJHVANJCZUGQG-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H16N2O2S2/c1-19-11-4-2-10(3-5-11)8-16-12(17)14(15-13(16)18)6-7-20-9-14/h2-5H,6-9H2,1H3,(H,15,18)/t14-/m0/s1.
What are the key properties of (5R)-3-[(4-methylsulfanylphenyl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?
(5R)-3-[(4-methylsulfanylphenyl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione has a molecular weight of 308.43 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[(4-methylsulfanylphenyl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 31276425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).