S-(5-hydroxy-1-propan-2-ylsulfanylpentyl) ethanethioate

C10H20O2S2 — CID 15557892

IUPACS-(5-hydroxy-1-propan-2-ylsulfanylpentyl) ethanethioate
SMILESCC(=O)SC(CCCCO)SC(C)C
InChIInChI=1S/C10H20O2S2/c1-8(2)13-10(14-9(3)12)6-4-5-7-11/h8,10-11H,4-7H2,1-3H3
InChIKeyHPIIUJZIEBJLCD-UHFFFAOYSA-N
MW236.40 g/mol
LogP2.90
Rot. Bonds7

About S-(5-hydroxy-1-propan-2-ylsulfanylpentyl) ethanethioate

S-(5-hydroxy-1-propan-2-ylsulfanylpentyl) ethanethioate (PubChem CID 15557892) has the molecular formula C10H20O2S2 and a molecular weight of 236.40 g/mol. Its IUPAC name is S-(5-hydroxy-1-propan-2-ylsulfanylpentyl) ethanethioate.

Molecular Properties

Compound NameS-(5-hydroxy-1-propan-2-ylsulfanylpentyl) ethanethioate
PubChem CID15557892
Molecular FormulaC10H20O2S2
Molecular Weight236.40 g/mol
Exact Mass236.09
IUPAC NameS-(5-hydroxy-1-propan-2-ylsulfanylpentyl) ethanethioate
SMILESCC(=O)SC(CCCCO)SC(C)C
InChIInChI=1S/C10H20O2S2/c1-8(2)13-10(14-9(3)12)6-4-5-7-11/h8,10-11H,4-7H2,1-3H3
InChIKeyHPIIUJZIEBJLCD-UHFFFAOYSA-N
XLogP2.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(5-hydroxy-1-propan-2-ylsulfanylpentyl) ethanethioate?
The IUPAC name of S-(5-hydroxy-1-propan-2-ylsulfanylpentyl) ethanethioate (CID 15557892) is S-(5-hydroxy-1-propan-2-ylsulfanylpentyl) ethanethioate.
What is the SMILES notation for S-(5-hydroxy-1-propan-2-ylsulfanylpentyl) ethanethioate?
The canonical SMILES for S-(5-hydroxy-1-propan-2-ylsulfanylpentyl) ethanethioate is CC(=O)SC(CCCCO)SC(C)C.
What is the InChIKey of S-(5-hydroxy-1-propan-2-ylsulfanylpentyl) ethanethioate?
The InChIKey is HPIIUJZIEBJLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2S2/c1-8(2)13-10(14-9(3)12)6-4-5-7-11/h8,10-11H,4-7H2,1-3H3.
What are the key properties of S-(5-hydroxy-1-propan-2-ylsulfanylpentyl) ethanethioate?
S-(5-hydroxy-1-propan-2-ylsulfanylpentyl) ethanethioate has a molecular weight of 236.40 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(5-hydroxy-1-propan-2-ylsulfanylpentyl) ethanethioate is sourced from PubChem (CID 15557892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).