(2S,3R,4S,5R)-2-(4-methylpentylsulfanyl)oxane-3,4,5-triol

C11H22O4S — CID 13325428

IUPAC(2S,3R,4S,5R)-2-(4-methylpentylsulfanyl)oxane-3,4,5-triol
SMILESCC(C)CCCS[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H22O4S/c1-7(2)4-3-5-16-11-10(14)9(13)8(12)6-15-11/h7-14H,3-6H2,1-2H3/t8-,9+,10-,11+/m1/s1
InChIKeyJCBBLAZIZXJIJT-YTWAJWBKSA-N
MW250.36 g/mol
LogP0.59
Rot. Bonds5

About (2S,3R,4S,5R)-2-(4-methylpentylsulfanyl)oxane-3,4,5-triol

(2S,3R,4S,5R)-2-(4-methylpentylsulfanyl)oxane-3,4,5-triol (PubChem CID 13325428) has the molecular formula C11H22O4S and a molecular weight of 250.36 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-(4-methylpentylsulfanyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-(4-methylpentylsulfanyl)oxane-3,4,5-triol
PubChem CID13325428
Molecular FormulaC11H22O4S
Molecular Weight250.36 g/mol
Exact Mass250.12
IUPAC Name(2S,3R,4S,5R)-2-(4-methylpentylsulfanyl)oxane-3,4,5-triol
SMILESCC(C)CCCS[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H22O4S/c1-7(2)4-3-5-16-11-10(14)9(13)8(12)6-15-11/h7-14H,3-6H2,1-2H3/t8-,9+,10-,11+/m1/s1
InChIKeyJCBBLAZIZXJIJT-YTWAJWBKSA-N
XLogP0.59
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 50.59
H-Bond Donors ≤ 53
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 (2S,3R,4S,5R)-2-(4-methylpentylsulfanyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R)-2-(4-methylpentylsulfanyl)oxane-3,4,5-triol (CID 13325428) is (2S,3R,4S,5R)-2-(4-methylpentylsulfanyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R)-2-(4-methylpentylsulfanyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R)-2-(4-methylpentylsulfanyl)oxane-3,4,5-triol is CC(C)CCCS[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R)-2-(4-methylpentylsulfanyl)oxane-3,4,5-triol?
The InChIKey is JCBBLAZIZXJIJT-YTWAJWBKSA-N. The full InChI is InChI=1S/C11H22O4S/c1-7(2)4-3-5-16-11-10(14)9(13)8(12)6-15-11/h7-14H,3-6H2,1-2H3/t8-,9+,10-,11+/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-(4-methylpentylsulfanyl)oxane-3,4,5-triol?
(2S,3R,4S,5R)-2-(4-methylpentylsulfanyl)oxane-3,4,5-triol has a molecular weight of 250.36 g/mol, XLogP of 0.59, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-(4-methylpentylsulfanyl)oxane-3,4,5-triol is sourced from PubChem (CID 13325428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).