(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyloctane-3-thione

C9H18O5S — CID 87186995

IUPAC(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyloctane-3-thione
SMILESCC(C)C(=S)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C9H18O5S/c1-4(2)9(15)8(14)7(13)6(12)5(11)3-10/h4-8,10-14H,3H2,1-2H3/t5-,6+,7+,8-/m1/s1
InChIKeyYNAGLKOBLOKHEO-VGRMVHKJSA-N
MW238.30 g/mol
LogP-1.55
Rot. Bonds6

About (4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyloctane-3-thione

(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyloctane-3-thione (PubChem CID 87186995) has the molecular formula C9H18O5S and a molecular weight of 238.30 g/mol. Its IUPAC name is (4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyloctane-3-thione.

Molecular Properties

Compound Name(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyloctane-3-thione
PubChem CID87186995
Molecular FormulaC9H18O5S
Molecular Weight238.30 g/mol
Exact Mass238.09
IUPAC Name(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyloctane-3-thione
SMILESCC(C)C(=S)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C9H18O5S/c1-4(2)9(15)8(14)7(13)6(12)5(11)3-10/h4-8,10-14H,3H2,1-2H3/t5-,6+,7+,8-/m1/s1
InChIKeyYNAGLKOBLOKHEO-VGRMVHKJSA-N
XLogP-1.55
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.30
LogP ≤ 5-1.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyloctane-3-thione?
The IUPAC name of (4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyloctane-3-thione (CID 87186995) is (4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyloctane-3-thione.
What is the SMILES notation for (4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyloctane-3-thione?
The canonical SMILES for (4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyloctane-3-thione is CC(C)C(=S)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of (4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyloctane-3-thione?
The InChIKey is YNAGLKOBLOKHEO-VGRMVHKJSA-N. The full InChI is InChI=1S/C9H18O5S/c1-4(2)9(15)8(14)7(13)6(12)5(11)3-10/h4-8,10-14H,3H2,1-2H3/t5-,6+,7+,8-/m1/s1.
What are the key properties of (4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyloctane-3-thione?
(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyloctane-3-thione has a molecular weight of 238.30 g/mol, XLogP of -1.55, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyloctane-3-thione is sourced from PubChem (CID 87186995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).