4-[(2S,4S)-2-chloro-4,6,6-trimethyl-2-methylsulfanyl-1,3-diazinan-4-yl]benzene-1,3-diol

C14H21ClN2O2S — CID 7261109

IUPAC4-[(2S,4S)-2-chloro-4,6,6-trimethyl-2-methylsulfanyl-1,3-diazinan-4-yl]benzene-1,3-diol
SMILESCS[C@]1(Cl)NC(C)(C)C[C@@](C)(c2ccc(O)cc2O)N1
InChIInChI=1S/C14H21ClN2O2S/c1-12(2)8-13(3,17-14(15,16-12)20-4)10-6-5-9(18)7-11(10)19/h5-7,16-19H,8H2,1-4H3/t13-,14+/m0/s1
InChIKeyANRDLEXXSGALEV-UONOGXRCSA-N
MW316.85 g/mol
LogP2.89
Rot. Bonds2

About 4-[(2S,4S)-2-chloro-4,6,6-trimethyl-2-methylsulfanyl-1,3-diazinan-4-yl]benzene-1,3-diol

4-[(2S,4S)-2-chloro-4,6,6-trimethyl-2-methylsulfanyl-1,3-diazinan-4-yl]benzene-1,3-diol (PubChem CID 7261109) has the molecular formula C14H21ClN2O2S and a molecular weight of 316.85 g/mol. Its IUPAC name is 4-[(2S,4S)-2-chloro-4,6,6-trimethyl-2-methylsulfanyl-1,3-diazinan-4-yl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(2S,4S)-2-chloro-4,6,6-trimethyl-2-methylsulfanyl-1,3-diazinan-4-yl]benzene-1,3-diol
PubChem CID7261109
Molecular FormulaC14H21ClN2O2S
Molecular Weight316.85 g/mol
Exact Mass316.10
IUPAC Name4-[(2S,4S)-2-chloro-4,6,6-trimethyl-2-methylsulfanyl-1,3-diazinan-4-yl]benzene-1,3-diol
SMILESCS[C@]1(Cl)NC(C)(C)C[C@@](C)(c2ccc(O)cc2O)N1
InChIInChI=1S/C14H21ClN2O2S/c1-12(2)8-13(3,17-14(15,16-12)20-4)10-6-5-9(18)7-11(10)19/h5-7,16-19H,8H2,1-4H3/t13-,14+/m0/s1
InChIKeyANRDLEXXSGALEV-UONOGXRCSA-N
XLogP2.89
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.85
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4S)-2-chloro-4,6,6-trimethyl-2-methylsulfanyl-1,3-diazinan-4-yl]benzene-1,3-diol?
The IUPAC name of 4-[(2S,4S)-2-chloro-4,6,6-trimethyl-2-methylsulfanyl-1,3-diazinan-4-yl]benzene-1,3-diol (CID 7261109) is 4-[(2S,4S)-2-chloro-4,6,6-trimethyl-2-methylsulfanyl-1,3-diazinan-4-yl]benzene-1,3-diol.
What is the SMILES notation for 4-[(2S,4S)-2-chloro-4,6,6-trimethyl-2-methylsulfanyl-1,3-diazinan-4-yl]benzene-1,3-diol?
The canonical SMILES for 4-[(2S,4S)-2-chloro-4,6,6-trimethyl-2-methylsulfanyl-1,3-diazinan-4-yl]benzene-1,3-diol is CS[C@]1(Cl)NC(C)(C)C[C@@](C)(c2ccc(O)cc2O)N1.
What is the InChIKey of 4-[(2S,4S)-2-chloro-4,6,6-trimethyl-2-methylsulfanyl-1,3-diazinan-4-yl]benzene-1,3-diol?
The InChIKey is ANRDLEXXSGALEV-UONOGXRCSA-N. The full InChI is InChI=1S/C14H21ClN2O2S/c1-12(2)8-13(3,17-14(15,16-12)20-4)10-6-5-9(18)7-11(10)19/h5-7,16-19H,8H2,1-4H3/t13-,14+/m0/s1.
What are the key properties of 4-[(2S,4S)-2-chloro-4,6,6-trimethyl-2-methylsulfanyl-1,3-diazinan-4-yl]benzene-1,3-diol?
4-[(2S,4S)-2-chloro-4,6,6-trimethyl-2-methylsulfanyl-1,3-diazinan-4-yl]benzene-1,3-diol has a molecular weight of 316.85 g/mol, XLogP of 2.89, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4S)-2-chloro-4,6,6-trimethyl-2-methylsulfanyl-1,3-diazinan-4-yl]benzene-1,3-diol is sourced from PubChem (CID 7261109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).