2-[(S)-[(1R)-1-(disulfanyl)-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]selanyl-phenylsulfanylmethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C14H10F12O2S3Se — CID 134881956

IUPAC2-[(S)-[(1R)-1-(disulfanyl)-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]selanyl-phenylsulfanylmethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESOC([C@H](SS)[Se][C@H](Sc1ccccc1)C(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H10F12O2S3Se/c15-11(16,17)9(27,12(18,19)20)7(30-6-4-2-1-3-5-6)32-8(31-29)10(28,13(21,22)23)14(24,25)26/h1-5,7-8,27-29H/t7-,8+/m0/s1
InChIKeyRMNZFBPNMQPLPK-JGVFFNPUSA-N
MW613.37 g/mol
LogP5.42
Rot. Bonds7

About 2-[(S)-[(1R)-1-(disulfanyl)-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]selanyl-phenylsulfanylmethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[(S)-[(1R)-1-(disulfanyl)-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]selanyl-phenylsulfanylmethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 134881956) has the molecular formula C14H10F12O2S3Se and a molecular weight of 613.37 g/mol. Its IUPAC name is 2-[(S)-[(1R)-1-(disulfanyl)-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]selanyl-phenylsulfanylmethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[(S)-[(1R)-1-(disulfanyl)-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]selanyl-phenylsulfanylmethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID134881956
Molecular FormulaC14H10F12O2S3Se
Molecular Weight613.37 g/mol
Exact Mass613.88
IUPAC Name2-[(S)-[(1R)-1-(disulfanyl)-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]selanyl-phenylsulfanylmethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESOC([C@H](SS)[Se][C@H](Sc1ccccc1)C(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H10F12O2S3Se/c15-11(16,17)9(27,12(18,19)20)7(30-6-4-2-1-3-5-6)32-8(31-29)10(28,13(21,22)23)14(24,25)26/h1-5,7-8,27-29H/t7-,8+/m0/s1
InChIKeyRMNZFBPNMQPLPK-JGVFFNPUSA-N
XLogP5.42
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.37
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-1,1,1-trifluoro-3-(phenylsulfanyl)-2-propanol
CID 1481596
1-(4-Fluorophenyl)sulfanyl-2-methylpropan-2-ol
CID 60880310
4-Fluoro-2-methyl-3-phenylsulfanylbutan-2-ol
CID 13596561
1,1,1,3,3,3-hexafluoro-2-[(S)-phenylsulfanyl-[(1S)-3,3,3-trifluoro-2-hydroxy-1-phenylsulfanyl-2-(trifluoromethyl)propyl]selanylmethyl]propan-2-ol
CID 15514696
1,1,1,3,3,3-hexafluoro-2-[(R)-phenylsulfanyl-[(1S)-3,3,3-trifluoro-2-hydroxy-1-phenylsulfanyl-2-(trifluoromethyl)propyl]selanylmethyl]propan-2-ol
CID 15514697
(3S,7S)-3,7-bis(phenylsulfanyl)-2,2,6,6-tetrakis(trifluoromethyl)-1,5-dioxa-4lambda4-selenaspiro[3.3]heptane
CID 15514698
(3S,7R)-3,7-bis(phenylsulfanyl)-2,2,6,6-tetrakis(trifluoromethyl)-1,5-dioxa-4lambda4-selenaspiro[3.3]heptane
CID 15514699
3-Phenylsulfanyl-2,2-bis(trifluoromethyl)oxirane
CID 15514700
1,1,1-Trifluoro-4,4-bis(phenylsulfanyl)butane-2,2-diol
CID 24874147
(3R,7S)-3-(disulfanyl)-7-phenylsulfanyl-2,2,6,6-tetrakis(trifluoromethyl)-1,5-dioxa-4lambda4-selenaspiro[3.3]heptane
CID 134926168
Phenyl-(4,4,4-trifluoro-3-hydroxy-3-phenylsulfanylbutylidene)sulfanium
CID 135013381
1-(Benzenesulfonyl)-1,1-difluoro-2-methylpropan-2-ol
CID 11448070

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-[(1R)-1-(disulfanyl)-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]selanyl-phenylsulfanylmethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[(S)-[(1R)-1-(disulfanyl)-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]selanyl-phenylsulfanylmethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 134881956) is 2-[(S)-[(1R)-1-(disulfanyl)-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]selanyl-phenylsulfanylmethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[(S)-[(1R)-1-(disulfanyl)-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]selanyl-phenylsulfanylmethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[(S)-[(1R)-1-(disulfanyl)-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]selanyl-phenylsulfanylmethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is OC([C@H](SS)[Se][C@H](Sc1ccccc1)C(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[(S)-[(1R)-1-(disulfanyl)-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]selanyl-phenylsulfanylmethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is RMNZFBPNMQPLPK-JGVFFNPUSA-N. The full InChI is InChI=1S/C14H10F12O2S3Se/c15-11(16,17)9(27,12(18,19)20)7(30-6-4-2-1-3-5-6)32-8(31-29)10(28,13(21,22)23)14(24,25)26/h1-5,7-8,27-29H/t7-,8+/m0/s1.
What are the key properties of 2-[(S)-[(1R)-1-(disulfanyl)-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]selanyl-phenylsulfanylmethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[(S)-[(1R)-1-(disulfanyl)-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]selanyl-phenylsulfanylmethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 613.37 g/mol, XLogP of 5.42, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-[(1R)-1-(disulfanyl)-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]selanyl-phenylsulfanylmethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 134881956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).