S-(4-acetamido-2-hydroxycyclohexyl) ethanethioate

C10H17NO3S — CID 123578487

IUPACS-(4-acetamido-2-hydroxycyclohexyl) ethanethioate
SMILESCC(=O)NC1CCC(SC(C)=O)C(O)C1
InChIInChI=1S/C10H17NO3S/c1-6(12)11-8-3-4-10(9(14)5-8)15-7(2)13/h8-10,14H,3-5H2,1-2H3,(H,11,12)
InChIKeyAGVCWKACQBCULH-UHFFFAOYSA-N
MW231.32 g/mol
LogP0.68
Rot. Bonds2

About S-(4-acetamido-2-hydroxycyclohexyl) ethanethioate

S-(4-acetamido-2-hydroxycyclohexyl) ethanethioate (PubChem CID 123578487) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is S-(4-acetamido-2-hydroxycyclohexyl) ethanethioate.

Molecular Properties

Compound NameS-(4-acetamido-2-hydroxycyclohexyl) ethanethioate
PubChem CID123578487
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC NameS-(4-acetamido-2-hydroxycyclohexyl) ethanethioate
SMILESCC(=O)NC1CCC(SC(C)=O)C(O)C1
InChIInChI=1S/C10H17NO3S/c1-6(12)11-8-3-4-10(9(14)5-8)15-7(2)13/h8-10,14H,3-5H2,1-2H3,(H,11,12)
InChIKeyAGVCWKACQBCULH-UHFFFAOYSA-N
XLogP0.68
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(4-acetamido-2-hydroxycyclohexyl) ethanethioate?
The IUPAC name of S-(4-acetamido-2-hydroxycyclohexyl) ethanethioate (CID 123578487) is S-(4-acetamido-2-hydroxycyclohexyl) ethanethioate.
What is the SMILES notation for S-(4-acetamido-2-hydroxycyclohexyl) ethanethioate?
The canonical SMILES for S-(4-acetamido-2-hydroxycyclohexyl) ethanethioate is CC(=O)NC1CCC(SC(C)=O)C(O)C1.
What is the InChIKey of S-(4-acetamido-2-hydroxycyclohexyl) ethanethioate?
The InChIKey is AGVCWKACQBCULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-6(12)11-8-3-4-10(9(14)5-8)15-7(2)13/h8-10,14H,3-5H2,1-2H3,(H,11,12).
What are the key properties of S-(4-acetamido-2-hydroxycyclohexyl) ethanethioate?
S-(4-acetamido-2-hydroxycyclohexyl) ethanethioate has a molecular weight of 231.32 g/mol, XLogP of 0.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-acetamido-2-hydroxycyclohexyl) ethanethioate is sourced from PubChem (CID 123578487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).