(2S,3R,4R)-1,1-bis(ethylsulfanyl)-5-tri(propan-2-yl)silyloxypentane-2,3,4-triol

C18H40O4S2Si — CID 131744072

IUPAC(2S,3R,4R)-1,1-bis(ethylsulfanyl)-5-tri(propan-2-yl)silyloxypentane-2,3,4-triol
SMILESCCSC(SCC)[C@@H](O)[C@H](O)[C@H](O)CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C18H40O4S2Si/c1-9-23-18(24-10-2)17(21)16(20)15(19)11-22-25(12(3)4,13(5)6)14(7)8/h12-21H,9-11H2,1-8H3/t15-,16-,17+/m1/s1
InChIKeyQFSSESHVSUEXCM-ZACQAIPSSA-N
MW412.73 g/mol
LogP4.09
Rot. Bonds13

About (2S,3R,4R)-1,1-bis(ethylsulfanyl)-5-tri(propan-2-yl)silyloxypentane-2,3,4-triol

(2S,3R,4R)-1,1-bis(ethylsulfanyl)-5-tri(propan-2-yl)silyloxypentane-2,3,4-triol (PubChem CID 131744072) has the molecular formula C18H40O4S2Si and a molecular weight of 412.73 g/mol. Its IUPAC name is (2S,3R,4R)-1,1-bis(ethylsulfanyl)-5-tri(propan-2-yl)silyloxypentane-2,3,4-triol.

Molecular Properties

Compound Name(2S,3R,4R)-1,1-bis(ethylsulfanyl)-5-tri(propan-2-yl)silyloxypentane-2,3,4-triol
PubChem CID131744072
Molecular FormulaC18H40O4S2Si
Molecular Weight412.73 g/mol
Exact Mass412.21
IUPAC Name(2S,3R,4R)-1,1-bis(ethylsulfanyl)-5-tri(propan-2-yl)silyloxypentane-2,3,4-triol
SMILESCCSC(SCC)[C@@H](O)[C@H](O)[C@H](O)CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C18H40O4S2Si/c1-9-23-18(24-10-2)17(21)16(20)15(19)11-22-25(12(3)4,13(5)6)14(7)8/h12-21H,9-11H2,1-8H3/t15-,16-,17+/m1/s1
InChIKeyQFSSESHVSUEXCM-ZACQAIPSSA-N
XLogP4.09
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.73
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-1,1-bis(ethylsulfanyl)-5-tri(propan-2-yl)silyloxypentane-2,3,4-triol?
The IUPAC name of (2S,3R,4R)-1,1-bis(ethylsulfanyl)-5-tri(propan-2-yl)silyloxypentane-2,3,4-triol (CID 131744072) is (2S,3R,4R)-1,1-bis(ethylsulfanyl)-5-tri(propan-2-yl)silyloxypentane-2,3,4-triol.
What is the SMILES notation for (2S,3R,4R)-1,1-bis(ethylsulfanyl)-5-tri(propan-2-yl)silyloxypentane-2,3,4-triol?
The canonical SMILES for (2S,3R,4R)-1,1-bis(ethylsulfanyl)-5-tri(propan-2-yl)silyloxypentane-2,3,4-triol is CCSC(SCC)[C@@H](O)[C@H](O)[C@H](O)CO[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of (2S,3R,4R)-1,1-bis(ethylsulfanyl)-5-tri(propan-2-yl)silyloxypentane-2,3,4-triol?
The InChIKey is QFSSESHVSUEXCM-ZACQAIPSSA-N. The full InChI is InChI=1S/C18H40O4S2Si/c1-9-23-18(24-10-2)17(21)16(20)15(19)11-22-25(12(3)4,13(5)6)14(7)8/h12-21H,9-11H2,1-8H3/t15-,16-,17+/m1/s1.
What are the key properties of (2S,3R,4R)-1,1-bis(ethylsulfanyl)-5-tri(propan-2-yl)silyloxypentane-2,3,4-triol?
(2S,3R,4R)-1,1-bis(ethylsulfanyl)-5-tri(propan-2-yl)silyloxypentane-2,3,4-triol has a molecular weight of 412.73 g/mol, XLogP of 4.09, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-1,1-bis(ethylsulfanyl)-5-tri(propan-2-yl)silyloxypentane-2,3,4-triol is sourced from PubChem (CID 131744072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).