5-but-1-en-2-yl-2-tert-butylthiolan-3-ol

C12H22OS — CID 126589785

IUPAC5-but-1-en-2-yl-2-tert-butylthiolan-3-ol
SMILESC=C(CC)C1CC(O)C(C(C)(C)C)S1
InChIInChI=1S/C12H22OS/c1-6-8(2)10-7-9(13)11(14-10)12(3,4)5/h9-11,13H,2,6-7H2,1,3-5H3
InChIKeyNUEWUYKPHPNTPO-UHFFFAOYSA-N
MW214.37 g/mol
LogP3.23
Rot. Bonds2

About 5-but-1-en-2-yl-2-tert-butylthiolan-3-ol

5-but-1-en-2-yl-2-tert-butylthiolan-3-ol (PubChem CID 126589785) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is 5-but-1-en-2-yl-2-tert-butylthiolan-3-ol.

Molecular Properties

Compound Name5-but-1-en-2-yl-2-tert-butylthiolan-3-ol
PubChem CID126589785
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC Name5-but-1-en-2-yl-2-tert-butylthiolan-3-ol
SMILESC=C(CC)C1CC(O)C(C(C)(C)C)S1
InChIInChI=1S/C12H22OS/c1-6-8(2)10-7-9(13)11(14-10)12(3,4)5/h9-11,13H,2,6-7H2,1,3-5H3
InChIKeyNUEWUYKPHPNTPO-UHFFFAOYSA-N
XLogP3.23
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.37
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-but-1-en-2-yl-2-tert-butylthiolan-3-ol?
The IUPAC name of 5-but-1-en-2-yl-2-tert-butylthiolan-3-ol (CID 126589785) is 5-but-1-en-2-yl-2-tert-butylthiolan-3-ol.
What is the SMILES notation for 5-but-1-en-2-yl-2-tert-butylthiolan-3-ol?
The canonical SMILES for 5-but-1-en-2-yl-2-tert-butylthiolan-3-ol is C=C(CC)C1CC(O)C(C(C)(C)C)S1.
What is the InChIKey of 5-but-1-en-2-yl-2-tert-butylthiolan-3-ol?
The InChIKey is NUEWUYKPHPNTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22OS/c1-6-8(2)10-7-9(13)11(14-10)12(3,4)5/h9-11,13H,2,6-7H2,1,3-5H3.
What are the key properties of 5-but-1-en-2-yl-2-tert-butylthiolan-3-ol?
5-but-1-en-2-yl-2-tert-butylthiolan-3-ol has a molecular weight of 214.37 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-1-en-2-yl-2-tert-butylthiolan-3-ol is sourced from PubChem (CID 126589785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).