(3S,4S,5S)-5-(hexylsulfanylmethyl)-3,4-dihydroxyoxolan-2-one

C11H20O4S — CID 101262658

IUPAC(3S,4S,5S)-5-(hexylsulfanylmethyl)-3,4-dihydroxyoxolan-2-one
SMILESCCCCCCSC[C@H]1OC(=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H20O4S/c1-2-3-4-5-6-16-7-8-9(12)10(13)11(14)15-8/h8-10,12-13H,2-7H2,1H3/t8-,9-,10+/m1/s1
InChIKeyIPKHOFJAYIZRRL-BBBLOLIVSA-N
MW248.34 g/mol
LogP0.95
Rot. Bonds7

About (3S,4S,5S)-5-(hexylsulfanylmethyl)-3,4-dihydroxyoxolan-2-one

(3S,4S,5S)-5-(hexylsulfanylmethyl)-3,4-dihydroxyoxolan-2-one (PubChem CID 101262658) has the molecular formula C11H20O4S and a molecular weight of 248.34 g/mol. Its IUPAC name is (3S,4S,5S)-5-(hexylsulfanylmethyl)-3,4-dihydroxyoxolan-2-one.

Molecular Properties

Compound Name(3S,4S,5S)-5-(hexylsulfanylmethyl)-3,4-dihydroxyoxolan-2-one
PubChem CID101262658
Molecular FormulaC11H20O4S
Molecular Weight248.34 g/mol
Exact Mass248.11
IUPAC Name(3S,4S,5S)-5-(hexylsulfanylmethyl)-3,4-dihydroxyoxolan-2-one
SMILESCCCCCCSC[C@H]1OC(=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H20O4S/c1-2-3-4-5-6-16-7-8-9(12)10(13)11(14)15-8/h8-10,12-13H,2-7H2,1H3/t8-,9-,10+/m1/s1
InChIKeyIPKHOFJAYIZRRL-BBBLOLIVSA-N
XLogP0.95
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-5-(hexylsulfanylmethyl)-3,4-dihydroxyoxolan-2-one?
The IUPAC name of (3S,4S,5S)-5-(hexylsulfanylmethyl)-3,4-dihydroxyoxolan-2-one (CID 101262658) is (3S,4S,5S)-5-(hexylsulfanylmethyl)-3,4-dihydroxyoxolan-2-one.
What is the SMILES notation for (3S,4S,5S)-5-(hexylsulfanylmethyl)-3,4-dihydroxyoxolan-2-one?
The canonical SMILES for (3S,4S,5S)-5-(hexylsulfanylmethyl)-3,4-dihydroxyoxolan-2-one is CCCCCCSC[C@H]1OC(=O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3S,4S,5S)-5-(hexylsulfanylmethyl)-3,4-dihydroxyoxolan-2-one?
The InChIKey is IPKHOFJAYIZRRL-BBBLOLIVSA-N. The full InChI is InChI=1S/C11H20O4S/c1-2-3-4-5-6-16-7-8-9(12)10(13)11(14)15-8/h8-10,12-13H,2-7H2,1H3/t8-,9-,10+/m1/s1.
What are the key properties of (3S,4S,5S)-5-(hexylsulfanylmethyl)-3,4-dihydroxyoxolan-2-one?
(3S,4S,5S)-5-(hexylsulfanylmethyl)-3,4-dihydroxyoxolan-2-one has a molecular weight of 248.34 g/mol, XLogP of 0.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-5-(hexylsulfanylmethyl)-3,4-dihydroxyoxolan-2-one is sourced from PubChem (CID 101262658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).