(2S,4R,5R)-2-propan-2-yl-6-(sulfanylmethyl)oxane-3,4,5-triol

C9H18O4S — CID 58281232

IUPAC(2S,4R,5R)-2-propan-2-yl-6-(sulfanylmethyl)oxane-3,4,5-triol
SMILESCC(C)[C@@H]1OC(CS)[C@H](O)[C@H](O)C1O
InChIInChI=1S/C9H18O4S/c1-4(2)9-8(12)7(11)6(10)5(3-14)13-9/h4-12,14H,3H2,1-2H3/t5?,6-,7-,8?,9-/m0/s1
InChIKeyUGUSFSPNJTVQRR-IDIMRBMGSA-N
MW222.31 g/mol
LogP-0.58
Rot. Bonds2

About (2S,4R,5R)-2-propan-2-yl-6-(sulfanylmethyl)oxane-3,4,5-triol

(2S,4R,5R)-2-propan-2-yl-6-(sulfanylmethyl)oxane-3,4,5-triol (PubChem CID 58281232) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is (2S,4R,5R)-2-propan-2-yl-6-(sulfanylmethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,4R,5R)-2-propan-2-yl-6-(sulfanylmethyl)oxane-3,4,5-triol
PubChem CID58281232
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Name(2S,4R,5R)-2-propan-2-yl-6-(sulfanylmethyl)oxane-3,4,5-triol
SMILESCC(C)[C@@H]1OC(CS)[C@H](O)[C@H](O)C1O
InChIInChI=1S/C9H18O4S/c1-4(2)9-8(12)7(11)6(10)5(3-14)13-9/h4-12,14H,3H2,1-2H3/t5?,6-,7-,8?,9-/m0/s1
InChIKeyUGUSFSPNJTVQRR-IDIMRBMGSA-N
XLogP-0.58
TPSA69.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 5-0.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-2-propan-2-yl-6-(sulfanylmethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,4R,5R)-2-propan-2-yl-6-(sulfanylmethyl)oxane-3,4,5-triol (CID 58281232) is (2S,4R,5R)-2-propan-2-yl-6-(sulfanylmethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,4R,5R)-2-propan-2-yl-6-(sulfanylmethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,4R,5R)-2-propan-2-yl-6-(sulfanylmethyl)oxane-3,4,5-triol is CC(C)[C@@H]1OC(CS)[C@H](O)[C@H](O)C1O.
What is the InChIKey of (2S,4R,5R)-2-propan-2-yl-6-(sulfanylmethyl)oxane-3,4,5-triol?
The InChIKey is UGUSFSPNJTVQRR-IDIMRBMGSA-N. The full InChI is InChI=1S/C9H18O4S/c1-4(2)9-8(12)7(11)6(10)5(3-14)13-9/h4-12,14H,3H2,1-2H3/t5?,6-,7-,8?,9-/m0/s1.
What are the key properties of (2S,4R,5R)-2-propan-2-yl-6-(sulfanylmethyl)oxane-3,4,5-triol?
(2S,4R,5R)-2-propan-2-yl-6-(sulfanylmethyl)oxane-3,4,5-triol has a molecular weight of 222.31 g/mol, XLogP of -0.58, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R)-2-propan-2-yl-6-(sulfanylmethyl)oxane-3,4,5-triol is sourced from PubChem (CID 58281232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).