S-(1-tert-butylsulfanyl-5-hydroxypentyl) ethanethioate

C11H22O2S2 — CID 15557894

IUPACS-(1-tert-butylsulfanyl-5-hydroxypentyl) ethanethioate
SMILESCC(=O)SC(CCCCO)SC(C)(C)C
InChIInChI=1S/C11H22O2S2/c1-9(13)14-10(7-5-6-8-12)15-11(2,3)4/h10,12H,5-8H2,1-4H3
InChIKeyOZEXFKRIHMAYGP-UHFFFAOYSA-N
MW250.43 g/mol
LogP3.29
Rot. Bonds6

About S-(1-tert-butylsulfanyl-5-hydroxypentyl) ethanethioate

S-(1-tert-butylsulfanyl-5-hydroxypentyl) ethanethioate (PubChem CID 15557894) has the molecular formula C11H22O2S2 and a molecular weight of 250.43 g/mol. Its IUPAC name is S-(1-tert-butylsulfanyl-5-hydroxypentyl) ethanethioate.

Molecular Properties

Compound NameS-(1-tert-butylsulfanyl-5-hydroxypentyl) ethanethioate
PubChem CID15557894
Molecular FormulaC11H22O2S2
Molecular Weight250.43 g/mol
Exact Mass250.11
IUPAC NameS-(1-tert-butylsulfanyl-5-hydroxypentyl) ethanethioate
SMILESCC(=O)SC(CCCCO)SC(C)(C)C
InChIInChI=1S/C11H22O2S2/c1-9(13)14-10(7-5-6-8-12)15-11(2,3)4/h10,12H,5-8H2,1-4H3
InChIKeyOZEXFKRIHMAYGP-UHFFFAOYSA-N
XLogP3.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.43
LogP ≤ 53.29
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-(1-tert-butylsulfanyl-5-hydroxypentyl) ethanethioate?
The IUPAC name of S-(1-tert-butylsulfanyl-5-hydroxypentyl) ethanethioate (CID 15557894) is S-(1-tert-butylsulfanyl-5-hydroxypentyl) ethanethioate.
What is the SMILES notation for S-(1-tert-butylsulfanyl-5-hydroxypentyl) ethanethioate?
The canonical SMILES for S-(1-tert-butylsulfanyl-5-hydroxypentyl) ethanethioate is CC(=O)SC(CCCCO)SC(C)(C)C.
What is the InChIKey of S-(1-tert-butylsulfanyl-5-hydroxypentyl) ethanethioate?
The InChIKey is OZEXFKRIHMAYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2S2/c1-9(13)14-10(7-5-6-8-12)15-11(2,3)4/h10,12H,5-8H2,1-4H3.
What are the key properties of S-(1-tert-butylsulfanyl-5-hydroxypentyl) ethanethioate?
S-(1-tert-butylsulfanyl-5-hydroxypentyl) ethanethioate has a molecular weight of 250.43 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1-tert-butylsulfanyl-5-hydroxypentyl) ethanethioate is sourced from PubChem (CID 15557894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).