2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-(5-hydroxy-5-methylhexyl)phenol

C15H24N2O4S — CID 141173908

IUPAC2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-(5-hydroxy-5-methylhexyl)phenol
SMILESCC(C)(O)CCCCc1ccc(O)c(N2CCNS2(=O)=O)c1
InChIInChI=1S/C15H24N2O4S/c1-15(2,19)8-4-3-5-12-6-7-14(18)13(11-12)17-10-9-16-22(17,20)21/h6-7,11,16,18-19H,3-5,8-10H2,1-2H3
InChIKeyWTVMLQMNVKBIDE-UHFFFAOYSA-N
MW328.43 g/mol
LogP1.53
Rot. Bonds6

About 2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-(5-hydroxy-5-methylhexyl)phenol

2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-(5-hydroxy-5-methylhexyl)phenol (PubChem CID 141173908) has the molecular formula C15H24N2O4S and a molecular weight of 328.43 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-(5-hydroxy-5-methylhexyl)phenol.

Molecular Properties

Compound Name2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-(5-hydroxy-5-methylhexyl)phenol
PubChem CID141173908
Molecular FormulaC15H24N2O4S
Molecular Weight328.43 g/mol
Exact Mass328.15
IUPAC Name2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-(5-hydroxy-5-methylhexyl)phenol
SMILESCC(C)(O)CCCCc1ccc(O)c(N2CCNS2(=O)=O)c1
InChIInChI=1S/C15H24N2O4S/c1-15(2,19)8-4-3-5-12-6-7-14(18)13(11-12)17-10-9-16-22(17,20)21/h6-7,11,16,18-19H,3-5,8-10H2,1-2H3
InChIKeyWTVMLQMNVKBIDE-UHFFFAOYSA-N
XLogP1.53
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-(4-hydroxy-3-methylbutyl)naphthalen-2-ol
CID 69091366
5-[2-hydroxy-5-(7-hydroxy-6,6-dimethylheptyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91406534
2-(2-tert-butylphenyl)-1,2,5-thiadiazolidine 1,1-dioxide
CID 117002998
5-[4-hydroxy-3-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]-2,2-dimethylpentanoic acid
CID 175258132
7-[4-[2-[3-(hydroxymethyl)phenyl]ethyl]phenyl]-2-methylheptan-2-ol
CID 141024325
6-(4-ethylphenyl)-2-methylhexan-2-ol
CID 98014254
7-[3-[2-[3-(hydroxymethyl)phenyl]ethyl]phenyl]-2-methylheptan-2-ol
CID 141024363
3-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-3-hydroxyphenyl]-2-methoxy-1-phenylpropan-1-one
CID 90849701
2-methyl-6-phenylhexan-2-ol
CID 12716611
5-[6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2,2-dimethylpentanoic acid
CID 66750756
4-[2-[3-(6-hydroxy-6-methylheptyl)phenyl]ethenyl]benzene-1,2-diol
CID 57119515
2-methyl-6-(4-methylsulfonylphenyl)hexan-2-ol
CID 98018337

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-(5-hydroxy-5-methylhexyl)phenol?
The IUPAC name of 2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-(5-hydroxy-5-methylhexyl)phenol (CID 141173908) is 2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-(5-hydroxy-5-methylhexyl)phenol.
What is the SMILES notation for 2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-(5-hydroxy-5-methylhexyl)phenol?
The canonical SMILES for 2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-(5-hydroxy-5-methylhexyl)phenol is CC(C)(O)CCCCc1ccc(O)c(N2CCNS2(=O)=O)c1.
What is the InChIKey of 2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-(5-hydroxy-5-methylhexyl)phenol?
The InChIKey is WTVMLQMNVKBIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4S/c1-15(2,19)8-4-3-5-12-6-7-14(18)13(11-12)17-10-9-16-22(17,20)21/h6-7,11,16,18-19H,3-5,8-10H2,1-2H3.
What are the key properties of 2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-(5-hydroxy-5-methylhexyl)phenol?
2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-(5-hydroxy-5-methylhexyl)phenol has a molecular weight of 328.43 g/mol, XLogP of 1.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-(5-hydroxy-5-methylhexyl)phenol is sourced from PubChem (CID 141173908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).