(1R,5R,6R)-6-[(2R,3S)-3-methyloxiran-2-yl]-1-[(2,3,4,5,6-pentafluorophenoxy)carbothioyloxymethyl]bicyclo[3.1.0]hexan-2-one

C17H13F5O4S — CID 10001476

IUPAC(1R,5R,6R)-6-[(2R,3S)-3-methyloxiran-2-yl]-1-[(2,3,4,5,6-pentafluorophenoxy)carbothioyloxymethyl]bicyclo[3.1.0]hexan-2-one
SMILESC[C@@H]1O[C@@H]1[C@@H]1[C@H]2CCC(=O)[C@@]12COC(=S)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H13F5O4S/c1-5-14(25-5)8-6-2-3-7(23)17(6,8)4-24-16(27)26-15-12(21)10(19)9(18)11(20)13(15)22/h5-6,8,14H,2-4H2,1H3/t5-,6+,8-,14-,17-/m0/s1
InChIKeyJDEPNELPYHRGSU-XHYGKVSSSA-N
MW408.34 g/mol
LogP3.44
Rot. Bonds4

About (1R,5R,6R)-6-[(2R,3S)-3-methyloxiran-2-yl]-1-[(2,3,4,5,6-pentafluorophenoxy)carbothioyloxymethyl]bicyclo[3.1.0]hexan-2-one

(1R,5R,6R)-6-[(2R,3S)-3-methyloxiran-2-yl]-1-[(2,3,4,5,6-pentafluorophenoxy)carbothioyloxymethyl]bicyclo[3.1.0]hexan-2-one (PubChem CID 10001476) has the molecular formula C17H13F5O4S and a molecular weight of 408.34 g/mol. Its IUPAC name is (1R,5R,6R)-6-[(2R,3S)-3-methyloxiran-2-yl]-1-[(2,3,4,5,6-pentafluorophenoxy)carbothioyloxymethyl]bicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1R,5R,6R)-6-[(2R,3S)-3-methyloxiran-2-yl]-1-[(2,3,4,5,6-pentafluorophenoxy)carbothioyloxymethyl]bicyclo[3.1.0]hexan-2-one
PubChem CID10001476
Molecular FormulaC17H13F5O4S
Molecular Weight408.34 g/mol
Exact Mass408.05
IUPAC Name(1R,5R,6R)-6-[(2R,3S)-3-methyloxiran-2-yl]-1-[(2,3,4,5,6-pentafluorophenoxy)carbothioyloxymethyl]bicyclo[3.1.0]hexan-2-one
SMILESC[C@@H]1O[C@@H]1[C@@H]1[C@H]2CCC(=O)[C@@]12COC(=S)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H13F5O4S/c1-5-14(25-5)8-6-2-3-7(23)17(6,8)4-24-16(27)26-15-12(21)10(19)9(18)11(20)13(15)22/h5-6,8,14H,2-4H2,1H3/t5-,6+,8-,14-,17-/m0/s1
InChIKeyJDEPNELPYHRGSU-XHYGKVSSSA-N
XLogP3.44
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.34
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1R,5R,6R)-1-(hydroxymethyl)-6-[(2S,3S)-3-methyloxiran-2-yl]bicyclo[3.1.0]hexan-2-one
CID 10035259
1-(hydroxymethyl)-6-(3-methyloxiran-2-yl)bicyclo[3.1.0]hexan-2-one
CID 85099685
(1,2-dihydroxy-5-oxocyclopentyl)methyl acetate
CID 130146422
octadecoxy-(2,3,4,5,6-pentafluorophenoxy)methanethione
CID 15717577
(5-ethyl-2-oxo-1,3-dioxan-5-yl)methyl (2,3,4,5,6-pentafluorophenyl) carbonate
CID 88887961
ethane;ethyl (2,3,4,5,6-pentafluorophenyl) carbonate
CID 171836152
(1,2,2,6,6-pentamethyl-4-oxocyclohexyl)methyl (2,3,4,6-tetrafluoro-5-methylphenyl) carbonate
CID 58498480
[(1R,8R,9S,10S,13S,14S)-1,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 70585072
9a-(hydroxymethyl)-3,6-dimethyl-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[8,7-b]furan-2,9-dione
CID 163088026
methane;(1,2,2,6,6-pentamethyl-4-oxocyclohexyl)methyl (2,3,4,6-tetrafluoro-5-methylphenyl) carbonate
CID 160934582
ethyl (3R)-2,2-difluoro-3-[(4S)-2-oxo-3-(9-phenylfluoren-9-yl)-1,3-oxazolidin-4-yl]-3-(2,3,4,5,6-pentafluorophenoxy)carbothioyloxypropanoate
CID 23236984
CID 136671200
CID 136671200

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6R)-6-[(2R,3S)-3-methyloxiran-2-yl]-1-[(2,3,4,5,6-pentafluorophenoxy)carbothioyloxymethyl]bicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1R,5R,6R)-6-[(2R,3S)-3-methyloxiran-2-yl]-1-[(2,3,4,5,6-pentafluorophenoxy)carbothioyloxymethyl]bicyclo[3.1.0]hexan-2-one (CID 10001476) is (1R,5R,6R)-6-[(2R,3S)-3-methyloxiran-2-yl]-1-[(2,3,4,5,6-pentafluorophenoxy)carbothioyloxymethyl]bicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1R,5R,6R)-6-[(2R,3S)-3-methyloxiran-2-yl]-1-[(2,3,4,5,6-pentafluorophenoxy)carbothioyloxymethyl]bicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1R,5R,6R)-6-[(2R,3S)-3-methyloxiran-2-yl]-1-[(2,3,4,5,6-pentafluorophenoxy)carbothioyloxymethyl]bicyclo[3.1.0]hexan-2-one is C[C@@H]1O[C@@H]1[C@@H]1[C@H]2CCC(=O)[C@@]12COC(=S)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (1R,5R,6R)-6-[(2R,3S)-3-methyloxiran-2-yl]-1-[(2,3,4,5,6-pentafluorophenoxy)carbothioyloxymethyl]bicyclo[3.1.0]hexan-2-one?
The InChIKey is JDEPNELPYHRGSU-XHYGKVSSSA-N. The full InChI is InChI=1S/C17H13F5O4S/c1-5-14(25-5)8-6-2-3-7(23)17(6,8)4-24-16(27)26-15-12(21)10(19)9(18)11(20)13(15)22/h5-6,8,14H,2-4H2,1H3/t5-,6+,8-,14-,17-/m0/s1.
What are the key properties of (1R,5R,6R)-6-[(2R,3S)-3-methyloxiran-2-yl]-1-[(2,3,4,5,6-pentafluorophenoxy)carbothioyloxymethyl]bicyclo[3.1.0]hexan-2-one?
(1R,5R,6R)-6-[(2R,3S)-3-methyloxiran-2-yl]-1-[(2,3,4,5,6-pentafluorophenoxy)carbothioyloxymethyl]bicyclo[3.1.0]hexan-2-one has a molecular weight of 408.34 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6R)-6-[(2R,3S)-3-methyloxiran-2-yl]-1-[(2,3,4,5,6-pentafluorophenoxy)carbothioyloxymethyl]bicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 10001476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).