(2S,3S,4R)-5,5-bis(benzylsulfanyl)pentane-1,2,3,4-tetrol

C19H24O4S2 — CID 11111703

IUPAC(2S,3S,4R)-5,5-bis(benzylsulfanyl)pentane-1,2,3,4-tetrol
SMILESOC[C@H](O)[C@H](O)[C@@H](O)C(SCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C19H24O4S2/c20-11-16(21)17(22)18(23)19(24-12-14-7-3-1-4-8-14)25-13-15-9-5-2-6-10-15/h1-10,16-23H,11-13H2/t16-,17-,18+/m0/s1
InChIKeyBEZCZIJEWKDEGU-OKZBNKHCSA-N
MW380.53 g/mol
LogP2.25
Rot. Bonds10

About (2S,3S,4R)-5,5-bis(benzylsulfanyl)pentane-1,2,3,4-tetrol

(2S,3S,4R)-5,5-bis(benzylsulfanyl)pentane-1,2,3,4-tetrol (PubChem CID 11111703) has the molecular formula C19H24O4S2 and a molecular weight of 380.53 g/mol. Its IUPAC name is (2S,3S,4R)-5,5-bis(benzylsulfanyl)pentane-1,2,3,4-tetrol.

Molecular Properties

Compound Name(2S,3S,4R)-5,5-bis(benzylsulfanyl)pentane-1,2,3,4-tetrol
PubChem CID11111703
Molecular FormulaC19H24O4S2
Molecular Weight380.53 g/mol
Exact Mass380.11
IUPAC Name(2S,3S,4R)-5,5-bis(benzylsulfanyl)pentane-1,2,3,4-tetrol
SMILESOC[C@H](O)[C@H](O)[C@@H](O)C(SCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C19H24O4S2/c20-11-16(21)17(22)18(23)19(24-12-14-7-3-1-4-8-14)25-13-15-9-5-2-6-10-15/h1-10,16-23H,11-13H2/t16-,17-,18+/m0/s1
InChIKeyBEZCZIJEWKDEGU-OKZBNKHCSA-N
XLogP2.25
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,4S,5S)-7-phenylheptane-1,2,3,4,5,6-hexol
CID 159388961
(2R,3R,4R,5S)-24-phenyltetracosane-1,2,3,4,5,6-hexol
CID 142718229
(2R,3R,4R,5S)-6-[benzyl(deuterio)amino]hexane-1,2,3,4,5-pentol
CID 141022283
(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-phenylmethoxyhexanal
CID 88598218
(2R,3S)-1-phenylmethoxybutane-1,2,3,4-tetrol
CID 69033542
(2R,3S,4R,5R)-5,6-bis(benzylamino)hexane-1,2,3,4-tetrol
CID 90358448
6-phenylmethoxyheptane-1,2,3,4,5-pentol
CID 174419324
(2R,3R)-1-phenylbutane-1,2,3,4-tetrol
CID 66722513
(2R,3S,4R)-5,5-bis(benzylsulfanyl)-1,3,4-tris(phenylmethoxy)pentan-2-ol
CID 10580114
[(3S,4S)-1,1-bis(benzylsulfanyl)-4,5-dihydroxypentan-3-yl] benzoate
CID 10766694
(2R,3R,4S,5R)-2-(benzylamino)-3,4,5,6-tetrahydroxyhexanoic acid
CID 144649374
(2S,3S)-3-benzylbutane-1,2,4-triol
CID 13198346

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-5,5-bis(benzylsulfanyl)pentane-1,2,3,4-tetrol?
The IUPAC name of (2S,3S,4R)-5,5-bis(benzylsulfanyl)pentane-1,2,3,4-tetrol (CID 11111703) is (2S,3S,4R)-5,5-bis(benzylsulfanyl)pentane-1,2,3,4-tetrol.
What is the SMILES notation for (2S,3S,4R)-5,5-bis(benzylsulfanyl)pentane-1,2,3,4-tetrol?
The canonical SMILES for (2S,3S,4R)-5,5-bis(benzylsulfanyl)pentane-1,2,3,4-tetrol is OC[C@H](O)[C@H](O)[C@@H](O)C(SCc1ccccc1)SCc1ccccc1.
What is the InChIKey of (2S,3S,4R)-5,5-bis(benzylsulfanyl)pentane-1,2,3,4-tetrol?
The InChIKey is BEZCZIJEWKDEGU-OKZBNKHCSA-N. The full InChI is InChI=1S/C19H24O4S2/c20-11-16(21)17(22)18(23)19(24-12-14-7-3-1-4-8-14)25-13-15-9-5-2-6-10-15/h1-10,16-23H,11-13H2/t16-,17-,18+/m0/s1.
What are the key properties of (2S,3S,4R)-5,5-bis(benzylsulfanyl)pentane-1,2,3,4-tetrol?
(2S,3S,4R)-5,5-bis(benzylsulfanyl)pentane-1,2,3,4-tetrol has a molecular weight of 380.53 g/mol, XLogP of 2.25, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-5,5-bis(benzylsulfanyl)pentane-1,2,3,4-tetrol is sourced from PubChem (CID 11111703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).