5-[(2S)-2,3-dihydroxy-1-[(3R)-3-hydroxy-1-sulfanylbutan-2-yl]oxypropoxy]-6-(hydroxymethyl)-2-methyloxane-3,4-diol

C14H28O9S — CID 174070967

About 5-[(2S)-2,3-dihydroxy-1-[(3R)-3-hydroxy-1-sulfanylbutan-2-yl]oxypropoxy]-6-(hydroxymethyl)-2-methyloxane-3,4-diol

5-[(2S)-2,3-dihydroxy-1-[(3R)-3-hydroxy-1-sulfanylbutan-2-yl]oxypropoxy]-6-(hydroxymethyl)-2-methyloxane-3,4-diol (PubChem CID 174070967) has the molecular formula C14H28O9S and a molecular weight of 372.44 g/mol. Its IUPAC name is 5-[(2S)-2,3-dihydroxy-1-[(3R)-3-hydroxy-1-sulfanylbutan-2-yl]oxypropoxy]-6-(hydroxymethyl)-2-methyloxane-3,4-diol.

Molecular Properties

• Compound Name: 5-[(2S)-2,3-dihydroxy-1-[(3R)-3-hydroxy-1-sulfanylbutan-2-yl]oxypropoxy]-6-(hydroxymethyl)-2-methyloxane-3,4-diol
• PubChem CID: 174070967
• Molecular Formula: C14H28O9S
• Molecular Weight: 372.44 g/mol
• Exact Mass: 372.15
• IUPAC Name: 5-[(2S)-2,3-dihydroxy-1-[(3R)-3-hydroxy-1-sulfanylbutan-2-yl]oxypropoxy]-6-(hydroxymethyl)-2-methyloxane-3,4-diol
• SMILES: CC1OC(CO)C(OC(OC(CS)[C@@H](C)O)[C@@H](O)CO)C(O)C1O
• InChI: InChI=1S/C14H28O9S/c1-6(17)10(5-24)22-14(8(18)3-15)23-13-9(4-16)21-7(2)11(19)12(13)20/h6-20,24H,3-5H2,1-2H3/t6-,7?,8+,9?,10?,11?,12?,13?,14?/m1/s1
• InChIKey: LBRDCPLIJIYVOA-MOJYTOGKSA-N
• XLogP: -2.75
• TPSA: 149.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	372.44
LogP ≤ 5	-2.75
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2,3-dihydroxy-1-[(3R)-3-hydroxy-1-sulfanylbutan-2-yl]oxypropoxy]-6-(hydroxymethyl)-2-methyloxane-3,4-diol?

The IUPAC name of 5-[(2S)-2,3-dihydroxy-1-[(3R)-3-hydroxy-1-sulfanylbutan-2-yl]oxypropoxy]-6-(hydroxymethyl)-2-methyloxane-3,4-diol (CID 174070967) is 5-[(2S)-2,3-dihydroxy-1-[(3R)-3-hydroxy-1-sulfanylbutan-2-yl]oxypropoxy]-6-(hydroxymethyl)-2-methyloxane-3,4-diol.

What is the SMILES notation for 5-[(2S)-2,3-dihydroxy-1-[(3R)-3-hydroxy-1-sulfanylbutan-2-yl]oxypropoxy]-6-(hydroxymethyl)-2-methyloxane-3,4-diol?

The canonical SMILES for 5-[(2S)-2,3-dihydroxy-1-[(3R)-3-hydroxy-1-sulfanylbutan-2-yl]oxypropoxy]-6-(hydroxymethyl)-2-methyloxane-3,4-diol is CC1OC(CO)C(OC(OC(CS)[C@@H](C)O)[C@@H](O)CO)C(O)C1O.

What is the InChIKey of 5-[(2S)-2,3-dihydroxy-1-[(3R)-3-hydroxy-1-sulfanylbutan-2-yl]oxypropoxy]-6-(hydroxymethyl)-2-methyloxane-3,4-diol?

The InChIKey is LBRDCPLIJIYVOA-MOJYTOGKSA-N. The full InChI is InChI=1S/C14H28O9S/c1-6(17)10(5-24)22-14(8(18)3-15)23-13-9(4-16)21-7(2)11(19)12(13)20/h6-20,24H,3-5H2,1-2H3/t6-,7?,8+,9?,10?,11?,12?,13?,14?/m1/s1.

What are the key properties of 5-[(2S)-2,3-dihydroxy-1-[(3R)-3-hydroxy-1-sulfanylbutan-2-yl]oxypropoxy]-6-(hydroxymethyl)-2-methyloxane-3,4-diol?

5-[(2S)-2,3-dihydroxy-1-[(3R)-3-hydroxy-1-sulfanylbutan-2-yl]oxypropoxy]-6-(hydroxymethyl)-2-methyloxane-3,4-diol has a molecular weight of 372.44 g/mol, XLogP of -2.75, 9 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2S)-2,3-dihydroxy-1-[(3R)-3-hydroxy-1-sulfanylbutan-2-yl]oxypropoxy]-6-(hydroxymethyl)-2-methyloxane-3,4-diol is sourced from PubChem (CID 174070967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).