3-[(2S,3S,5R,6S)-3,5-dimethyl-6-sulfanyloxan-2-yl]propanal

C10H18O2S — CID 88931876

IUPAC3-[(2S,3S,5R,6S)-3,5-dimethyl-6-sulfanyloxan-2-yl]propanal
SMILESC[C@@H]1C[C@H](C)[C@H](CCC=O)O[C@H]1S
InChIInChI=1S/C10H18O2S/c1-7-6-8(2)10(13)12-9(7)4-3-5-11/h5,7-10,13H,3-4,6H2,1-2H3/t7-,8+,9-,10-/m0/s1
InChIKeyRKYIOFBQSAJQDT-JXUBOQSCSA-N
MW202.32 g/mol
LogP2.28
Rot. Bonds3

About 3-[(2S,3S,5R,6S)-3,5-dimethyl-6-sulfanyloxan-2-yl]propanal

3-[(2S,3S,5R,6S)-3,5-dimethyl-6-sulfanyloxan-2-yl]propanal (PubChem CID 88931876) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is 3-[(2S,3S,5R,6S)-3,5-dimethyl-6-sulfanyloxan-2-yl]propanal.

Molecular Properties

Compound Name3-[(2S,3S,5R,6S)-3,5-dimethyl-6-sulfanyloxan-2-yl]propanal
PubChem CID88931876
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Name3-[(2S,3S,5R,6S)-3,5-dimethyl-6-sulfanyloxan-2-yl]propanal
SMILESC[C@@H]1C[C@H](C)[C@H](CCC=O)O[C@H]1S
InChIInChI=1S/C10H18O2S/c1-7-6-8(2)10(13)12-9(7)4-3-5-11/h5,7-10,13H,3-4,6H2,1-2H3/t7-,8+,9-,10-/m0/s1
InChIKeyRKYIOFBQSAJQDT-JXUBOQSCSA-N
XLogP2.28
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S,5R,6S)-3,5-dimethyl-6-sulfanyloxan-2-yl]propanal?
The IUPAC name of 3-[(2S,3S,5R,6S)-3,5-dimethyl-6-sulfanyloxan-2-yl]propanal (CID 88931876) is 3-[(2S,3S,5R,6S)-3,5-dimethyl-6-sulfanyloxan-2-yl]propanal.
What is the SMILES notation for 3-[(2S,3S,5R,6S)-3,5-dimethyl-6-sulfanyloxan-2-yl]propanal?
The canonical SMILES for 3-[(2S,3S,5R,6S)-3,5-dimethyl-6-sulfanyloxan-2-yl]propanal is C[C@@H]1C[C@H](C)[C@H](CCC=O)O[C@H]1S.
What is the InChIKey of 3-[(2S,3S,5R,6S)-3,5-dimethyl-6-sulfanyloxan-2-yl]propanal?
The InChIKey is RKYIOFBQSAJQDT-JXUBOQSCSA-N. The full InChI is InChI=1S/C10H18O2S/c1-7-6-8(2)10(13)12-9(7)4-3-5-11/h5,7-10,13H,3-4,6H2,1-2H3/t7-,8+,9-,10-/m0/s1.
What are the key properties of 3-[(2S,3S,5R,6S)-3,5-dimethyl-6-sulfanyloxan-2-yl]propanal?
3-[(2S,3S,5R,6S)-3,5-dimethyl-6-sulfanyloxan-2-yl]propanal has a molecular weight of 202.32 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S,5R,6S)-3,5-dimethyl-6-sulfanyloxan-2-yl]propanal is sourced from PubChem (CID 88931876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).