(4S,6S)-4,6-dihydroxy-4,6-bis(trifluoromethyl)-1,3-diazinane-2-thione

C6H6F6N2O2S — CID 97302177

IUPAC(4S,6S)-4,6-dihydroxy-4,6-bis(trifluoromethyl)-1,3-diazinane-2-thione
SMILESO[C@]1(C(F)(F)F)C[C@](O)(C(F)(F)F)NC(=S)N1
InChIInChI=1S/C6H6F6N2O2S/c7-5(8,9)3(15)1-4(16,6(10,11)12)14-2(17)13-3/h15-16H,1H2,(H2,13,14,17)/t3-,4-/m0/s1
InChIKeyKTMKCFQWNNBDGJ-IMJSIDKUSA-N
MW284.18 g/mol
LogP0.36
Rot. Bonds

About (4S,6S)-4,6-dihydroxy-4,6-bis(trifluoromethyl)-1,3-diazinane-2-thione

(4S,6S)-4,6-dihydroxy-4,6-bis(trifluoromethyl)-1,3-diazinane-2-thione (PubChem CID 97302177) has the molecular formula C6H6F6N2O2S and a molecular weight of 284.18 g/mol. Its IUPAC name is (4S,6S)-4,6-dihydroxy-4,6-bis(trifluoromethyl)-1,3-diazinane-2-thione.

Molecular Properties

Compound Name(4S,6S)-4,6-dihydroxy-4,6-bis(trifluoromethyl)-1,3-diazinane-2-thione
PubChem CID97302177
Molecular FormulaC6H6F6N2O2S
Molecular Weight284.18 g/mol
Exact Mass284.01
IUPAC Name(4S,6S)-4,6-dihydroxy-4,6-bis(trifluoromethyl)-1,3-diazinane-2-thione
SMILESO[C@]1(C(F)(F)F)C[C@](O)(C(F)(F)F)NC(=S)N1
InChIInChI=1S/C6H6F6N2O2S/c7-5(8,9)3(15)1-4(16,6(10,11)12)14-2(17)13-3/h15-16H,1H2,(H2,13,14,17)/t3-,4-/m0/s1
InChIKeyKTMKCFQWNNBDGJ-IMJSIDKUSA-N
XLogP0.36
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.18
LogP ≤ 50.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-3-methoxy-3-methyl-5-(trifluoromethyl)pyrrolidin-2-one
CID 12008124
(6S,9S)-6-hydroxy-8-oxo-6-(trifluoromethyl)-7-azaspiro[3.5]nonane-9-carbaldehyde
CID 177403617
4-hydroxy-4,6,6-trimethyl-1,3-diazinane-2-thione
CID 12597375
(5S,7R)-2-methyl-5,7-bis(trifluoromethyl)-4,6-dihydropyrazolo[1,5-a]pyrimidine-5,7-diol
CID 1329418
1-(trifluoromethyl)cyclopentan-1-ol
CID 23506080
[(4S,5S,6R)-4-hydroxy-6-phenyl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone
CID 7579813
[(4S,5R,6S)-4-hydroxy-6-phenyl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone
CID 7579817
[(4R,5R,6S)-4-hydroxy-6-phenyl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone
CID 1491336
[(4S,5R,6R)-4-hydroxy-6-phenyl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone
CID 7579821
2,4,6,8-tetrazatricyclo[3.3.3.01,5]undecane-3,7-dithione
CID 130014414
1-(trifluoromethyl)cyclobutan-1-ol;hydrochloride
CID 153410019
oxolane;4-(trifluoromethyl)piperidin-4-ol
CID 175226361

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4,6-dihydroxy-4,6-bis(trifluoromethyl)-1,3-diazinane-2-thione?
The IUPAC name of (4S,6S)-4,6-dihydroxy-4,6-bis(trifluoromethyl)-1,3-diazinane-2-thione (CID 97302177) is (4S,6S)-4,6-dihydroxy-4,6-bis(trifluoromethyl)-1,3-diazinane-2-thione.
What is the SMILES notation for (4S,6S)-4,6-dihydroxy-4,6-bis(trifluoromethyl)-1,3-diazinane-2-thione?
The canonical SMILES for (4S,6S)-4,6-dihydroxy-4,6-bis(trifluoromethyl)-1,3-diazinane-2-thione is O[C@]1(C(F)(F)F)C[C@](O)(C(F)(F)F)NC(=S)N1.
What is the InChIKey of (4S,6S)-4,6-dihydroxy-4,6-bis(trifluoromethyl)-1,3-diazinane-2-thione?
The InChIKey is KTMKCFQWNNBDGJ-IMJSIDKUSA-N. The full InChI is InChI=1S/C6H6F6N2O2S/c7-5(8,9)3(15)1-4(16,6(10,11)12)14-2(17)13-3/h15-16H,1H2,(H2,13,14,17)/t3-,4-/m0/s1.
What are the key properties of (4S,6S)-4,6-dihydroxy-4,6-bis(trifluoromethyl)-1,3-diazinane-2-thione?
(4S,6S)-4,6-dihydroxy-4,6-bis(trifluoromethyl)-1,3-diazinane-2-thione has a molecular weight of 284.18 g/mol, XLogP of 0.36, 0 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4,6-dihydroxy-4,6-bis(trifluoromethyl)-1,3-diazinane-2-thione is sourced from PubChem (CID 97302177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).