S-[(2R)-1-butoxy-3-chloropropan-2-yl] ethanethioate

C9H17ClO2S — CID 134996067

IUPACS-[(2R)-1-butoxy-3-chloropropan-2-yl] ethanethioate
SMILESCCCCOC[C@H](CCl)SC(C)=O
InChIInChI=1S/C9H17ClO2S/c1-3-4-5-12-7-9(6-10)13-8(2)11/h9H,3-7H2,1-2H3/t9-/m0/s1
InChIKeyQHXMHVODSBLYPD-VIFPVBQESA-N
MW224.75 g/mol
LogP2.69
Rot. Bonds7

About S-[(2R)-1-butoxy-3-chloropropan-2-yl] ethanethioate

S-[(2R)-1-butoxy-3-chloropropan-2-yl] ethanethioate (PubChem CID 134996067) has the molecular formula C9H17ClO2S and a molecular weight of 224.75 g/mol. Its IUPAC name is S-[(2R)-1-butoxy-3-chloropropan-2-yl] ethanethioate.

Molecular Properties

Compound NameS-[(2R)-1-butoxy-3-chloropropan-2-yl] ethanethioate
PubChem CID134996067
Molecular FormulaC9H17ClO2S
Molecular Weight224.75 g/mol
Exact Mass224.06
IUPAC NameS-[(2R)-1-butoxy-3-chloropropan-2-yl] ethanethioate
SMILESCCCCOC[C@H](CCl)SC(C)=O
InChIInChI=1S/C9H17ClO2S/c1-3-4-5-12-7-9(6-10)13-8(2)11/h9H,3-7H2,1-2H3/t9-/m0/s1
InChIKeyQHXMHVODSBLYPD-VIFPVBQESA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.75
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[(2R)-1-butoxy-3-chloropropan-2-yl] ethanethioate?
The IUPAC name of S-[(2R)-1-butoxy-3-chloropropan-2-yl] ethanethioate (CID 134996067) is S-[(2R)-1-butoxy-3-chloropropan-2-yl] ethanethioate.
What is the SMILES notation for S-[(2R)-1-butoxy-3-chloropropan-2-yl] ethanethioate?
The canonical SMILES for S-[(2R)-1-butoxy-3-chloropropan-2-yl] ethanethioate is CCCCOC[C@H](CCl)SC(C)=O.
What is the InChIKey of S-[(2R)-1-butoxy-3-chloropropan-2-yl] ethanethioate?
The InChIKey is QHXMHVODSBLYPD-VIFPVBQESA-N. The full InChI is InChI=1S/C9H17ClO2S/c1-3-4-5-12-7-9(6-10)13-8(2)11/h9H,3-7H2,1-2H3/t9-/m0/s1.
What are the key properties of S-[(2R)-1-butoxy-3-chloropropan-2-yl] ethanethioate?
S-[(2R)-1-butoxy-3-chloropropan-2-yl] ethanethioate has a molecular weight of 224.75 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2R)-1-butoxy-3-chloropropan-2-yl] ethanethioate is sourced from PubChem (CID 134996067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).