(2R,4S)-2,4-dimethyl-3-sulfanyloxypentane-1,5-diol

C7H16O3S — CID 89077012

IUPAC(2R,4S)-2,4-dimethyl-3-sulfanyloxypentane-1,5-diol
SMILESC[C@H](CO)C(OS)[C@@H](C)CO
InChIInChI=1S/C7H16O3S/c1-5(3-8)7(10-11)6(2)4-9/h5-9,11H,3-4H2,1-2H3/t5-,6+,7?
InChIKeyZXDTUQJORUMUFQ-MEKDEQNOSA-N
MW180.27 g/mol
LogP0.47
Rot. Bonds5

About (2R,4S)-2,4-dimethyl-3-sulfanyloxypentane-1,5-diol

(2R,4S)-2,4-dimethyl-3-sulfanyloxypentane-1,5-diol (PubChem CID 89077012) has the molecular formula C7H16O3S and a molecular weight of 180.27 g/mol. Its IUPAC name is (2R,4S)-2,4-dimethyl-3-sulfanyloxypentane-1,5-diol.

Molecular Properties

Compound Name(2R,4S)-2,4-dimethyl-3-sulfanyloxypentane-1,5-diol
PubChem CID89077012
Molecular FormulaC7H16O3S
Molecular Weight180.27 g/mol
Exact Mass180.08
IUPAC Name(2R,4S)-2,4-dimethyl-3-sulfanyloxypentane-1,5-diol
SMILESC[C@H](CO)C(OS)[C@@H](C)CO
InChIInChI=1S/C7H16O3S/c1-5(3-8)7(10-11)6(2)4-9/h5-9,11H,3-4H2,1-2H3/t5-,6+,7?
InChIKeyZXDTUQJORUMUFQ-MEKDEQNOSA-N
XLogP0.47
TPSA49.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-2-methyl-3-sulfanylbutan-1-ol
CID 10154043
(3R)-2-methyl-3-sulfanylbutan-1-ol
CID 21355819
(2S)-2-methyl-3-sulfanylbutan-1-ol
CID 59085195
3-methoxy-2,4-dimethylhept-5-yn-1-ol
CID 74323439
(2R,3S,4S)-3-methoxy-2,4-dimethylhept-5-yn-1-ol
CID 134974746
(2S,3R,4S)-3-methoxy-2,4,6-trimethylhept-5-en-1-ol
CID 59678397
(2S,3R)-2,4-dimethylhexane-1,3-diol
CID 130918298
(2S,3R,4S)-2,4-dimethylhexane-1,3-diol
CID 10931577
(2S,3S)-3-methylbutane-1,2,4-triol
CID 10877097
2,3-dimethylbutan-1-ol;ethane;fluoromethane
CID 143378168
hydroxymethoxymethanol;propane-1,2-diol
CID 87307826
(2S)-2,3-dimethyl-4-methylsulfanylbutan-1-ol
CID 88583257

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2,4-dimethyl-3-sulfanyloxypentane-1,5-diol?
The IUPAC name of (2R,4S)-2,4-dimethyl-3-sulfanyloxypentane-1,5-diol (CID 89077012) is (2R,4S)-2,4-dimethyl-3-sulfanyloxypentane-1,5-diol.
What is the SMILES notation for (2R,4S)-2,4-dimethyl-3-sulfanyloxypentane-1,5-diol?
The canonical SMILES for (2R,4S)-2,4-dimethyl-3-sulfanyloxypentane-1,5-diol is C[C@H](CO)C(OS)[C@@H](C)CO.
What is the InChIKey of (2R,4S)-2,4-dimethyl-3-sulfanyloxypentane-1,5-diol?
The InChIKey is ZXDTUQJORUMUFQ-MEKDEQNOSA-N. The full InChI is InChI=1S/C7H16O3S/c1-5(3-8)7(10-11)6(2)4-9/h5-9,11H,3-4H2,1-2H3/t5-,6+,7?.
What are the key properties of (2R,4S)-2,4-dimethyl-3-sulfanyloxypentane-1,5-diol?
(2R,4S)-2,4-dimethyl-3-sulfanyloxypentane-1,5-diol has a molecular weight of 180.27 g/mol, XLogP of 0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2,4-dimethyl-3-sulfanyloxypentane-1,5-diol is sourced from PubChem (CID 89077012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).