[(1R,2R,4S,5R)-4-(4-methylphenyl)sulfanyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol

C12H14O3S — CID 11253400

IUPAC[(1R,2R,4S,5R)-4-(4-methylphenyl)sulfanyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol
SMILESCc1ccc(S[C@@H]2O[C@H](CO)[C@H]3O[C@H]32)cc1
InChIInChI=1S/C12H14O3S/c1-7-2-4-8(5-3-7)16-12-11-10(15-11)9(6-13)14-12/h2-5,9-13H,6H2,1H3/t9-,10-,11-,12+/m1/s1
InChIKeyWUQPBDOOBLGRBX-KKOKHZNYSA-N
MW238.31 g/mol
LogP1.57
Rot. Bonds3

About [(1R,2R,4S,5R)-4-(4-methylphenyl)sulfanyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol

[(1R,2R,4S,5R)-4-(4-methylphenyl)sulfanyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol (PubChem CID 11253400) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is [(1R,2R,4S,5R)-4-(4-methylphenyl)sulfanyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol.

Molecular Properties

Compound Name[(1R,2R,4S,5R)-4-(4-methylphenyl)sulfanyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol
PubChem CID11253400
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Name[(1R,2R,4S,5R)-4-(4-methylphenyl)sulfanyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol
SMILESCc1ccc(S[C@@H]2O[C@H](CO)[C@H]3O[C@H]32)cc1
InChIInChI=1S/C12H14O3S/c1-7-2-4-8(5-3-7)16-12-11-10(15-11)9(6-13)14-12/h2-5,9-13H,6H2,1H3/t9-,10-,11-,12+/m1/s1
InChIKeyWUQPBDOOBLGRBX-KKOKHZNYSA-N
XLogP1.57
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2R,4R,5S)-4-(4-methylphenyl)sulfanyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol
CID 10857526
(3R,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol
CID 139024639
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-5-methyl-6-(4-methylphenyl)sulfanyloxane-3,4-diol
CID 178078507
(2S,3R,4R,5S,6R)-5-fluoro-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxane-3,4-diol
CID 137498507
[(4R,6R)-2,2-dimethyl-4-phenylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 59904753
(1R,2S,4R,5S,6S)-2-methyl-4-(4-methylphenyl)sulfanyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol
CID 25270676
[(2R,3R,4R,5R)-5-azido-6-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 53376927
[(2R,5S)-3,4-diacetyloxy-5-(4-methylphenyl)sulfanyloxolan-2-yl]methyl acetate
CID 135073211
(2S,3R,4S,5R,6R)-2-(4-tert-butylphenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69404202
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 122513707
[(2R,3S,4S,5R,6S)-5-[(4-methoxyphenyl)methoxy]-6-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 171773771
(3aS,4R,6R,7R,7aS)-6-(hydroxymethyl)-2,2-dimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 11120535

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S,5R)-4-(4-methylphenyl)sulfanyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol?
The IUPAC name of [(1R,2R,4S,5R)-4-(4-methylphenyl)sulfanyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol (CID 11253400) is [(1R,2R,4S,5R)-4-(4-methylphenyl)sulfanyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol.
What is the SMILES notation for [(1R,2R,4S,5R)-4-(4-methylphenyl)sulfanyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol?
The canonical SMILES for [(1R,2R,4S,5R)-4-(4-methylphenyl)sulfanyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol is Cc1ccc(S[C@@H]2O[C@H](CO)[C@H]3O[C@H]32)cc1.
What is the InChIKey of [(1R,2R,4S,5R)-4-(4-methylphenyl)sulfanyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol?
The InChIKey is WUQPBDOOBLGRBX-KKOKHZNYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-7-2-4-8(5-3-7)16-12-11-10(15-11)9(6-13)14-12/h2-5,9-13H,6H2,1H3/t9-,10-,11-,12+/m1/s1.
What are the key properties of [(1R,2R,4S,5R)-4-(4-methylphenyl)sulfanyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol?
[(1R,2R,4S,5R)-4-(4-methylphenyl)sulfanyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol has a molecular weight of 238.31 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S,5R)-4-(4-methylphenyl)sulfanyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol is sourced from PubChem (CID 11253400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).