(2R)-1,1-diethoxy-3-ethylsulfanylpropan-2-ol

C9H20O3S — CID 95562519

IUPAC(2R)-1,1-diethoxy-3-ethylsulfanylpropan-2-ol
SMILESCCOC(OCC)[C@@H](O)CSCC
InChIInChI=1S/C9H20O3S/c1-4-11-9(12-5-2)8(10)7-13-6-3/h8-10H,4-7H2,1-3H3/t8-/m0/s1
InChIKeyQRLUSFRIZFDHDF-QMMMGPOBSA-N
MW208.32 g/mol
LogP1.50
Rot. Bonds8

About (2R)-1,1-diethoxy-3-ethylsulfanylpropan-2-ol

(2R)-1,1-diethoxy-3-ethylsulfanylpropan-2-ol (PubChem CID 95562519) has the molecular formula C9H20O3S and a molecular weight of 208.32 g/mol. Its IUPAC name is (2R)-1,1-diethoxy-3-ethylsulfanylpropan-2-ol.

Molecular Properties

Compound Name(2R)-1,1-diethoxy-3-ethylsulfanylpropan-2-ol
PubChem CID95562519
Molecular FormulaC9H20O3S
Molecular Weight208.32 g/mol
Exact Mass208.11
IUPAC Name(2R)-1,1-diethoxy-3-ethylsulfanylpropan-2-ol
SMILESCCOC(OCC)[C@@H](O)CSCC
InChIInChI=1S/C9H20O3S/c1-4-11-9(12-5-2)8(10)7-13-6-3/h8-10H,4-7H2,1-3H3/t8-/m0/s1
InChIKeyQRLUSFRIZFDHDF-QMMMGPOBSA-N
XLogP1.50
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.32
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1,1-diethoxy-3-ethylsulfanylpropan-2-ol?
The IUPAC name of (2R)-1,1-diethoxy-3-ethylsulfanylpropan-2-ol (CID 95562519) is (2R)-1,1-diethoxy-3-ethylsulfanylpropan-2-ol.
What is the SMILES notation for (2R)-1,1-diethoxy-3-ethylsulfanylpropan-2-ol?
The canonical SMILES for (2R)-1,1-diethoxy-3-ethylsulfanylpropan-2-ol is CCOC(OCC)[C@@H](O)CSCC.
What is the InChIKey of (2R)-1,1-diethoxy-3-ethylsulfanylpropan-2-ol?
The InChIKey is QRLUSFRIZFDHDF-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H20O3S/c1-4-11-9(12-5-2)8(10)7-13-6-3/h8-10H,4-7H2,1-3H3/t8-/m0/s1.
What are the key properties of (2R)-1,1-diethoxy-3-ethylsulfanylpropan-2-ol?
(2R)-1,1-diethoxy-3-ethylsulfanylpropan-2-ol has a molecular weight of 208.32 g/mol, XLogP of 1.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1,1-diethoxy-3-ethylsulfanylpropan-2-ol is sourced from PubChem (CID 95562519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).