4-(3-butoxy-2-hydroxypropyl)thiolan-3-ol

C11H22O3S — CID 107264299

IUPAC4-(3-butoxy-2-hydroxypropyl)thiolan-3-ol
SMILESCCCCOCC(O)CC1CSCC1O
InChIInChI=1S/C11H22O3S/c1-2-3-4-14-6-10(12)5-9-7-15-8-11(9)13/h9-13H,2-8H2,1H3
InChIKeyCFVXNADEGOZFSN-UHFFFAOYSA-N
MW234.36 g/mol
LogP1.28
Rot. Bonds7

About 4-(3-butoxy-2-hydroxypropyl)thiolan-3-ol

4-(3-butoxy-2-hydroxypropyl)thiolan-3-ol (PubChem CID 107264299) has the molecular formula C11H22O3S and a molecular weight of 234.36 g/mol. Its IUPAC name is 4-(3-butoxy-2-hydroxypropyl)thiolan-3-ol.

Molecular Properties

Compound Name4-(3-butoxy-2-hydroxypropyl)thiolan-3-ol
PubChem CID107264299
Molecular FormulaC11H22O3S
Molecular Weight234.36 g/mol
Exact Mass234.13
IUPAC Name4-(3-butoxy-2-hydroxypropyl)thiolan-3-ol
SMILESCCCCOCC(O)CC1CSCC1O
InChIInChI=1S/C11H22O3S/c1-2-3-4-14-6-10(12)5-9-7-15-8-11(9)13/h9-13H,2-8H2,1H3
InChIKeyCFVXNADEGOZFSN-UHFFFAOYSA-N
XLogP1.28
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-butoxy-2-hydroxypropyl)thiolan-3-ol?
The IUPAC name of 4-(3-butoxy-2-hydroxypropyl)thiolan-3-ol (CID 107264299) is 4-(3-butoxy-2-hydroxypropyl)thiolan-3-ol.
What is the SMILES notation for 4-(3-butoxy-2-hydroxypropyl)thiolan-3-ol?
The canonical SMILES for 4-(3-butoxy-2-hydroxypropyl)thiolan-3-ol is CCCCOCC(O)CC1CSCC1O.
What is the InChIKey of 4-(3-butoxy-2-hydroxypropyl)thiolan-3-ol?
The InChIKey is CFVXNADEGOZFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3S/c1-2-3-4-14-6-10(12)5-9-7-15-8-11(9)13/h9-13H,2-8H2,1H3.
What are the key properties of 4-(3-butoxy-2-hydroxypropyl)thiolan-3-ol?
4-(3-butoxy-2-hydroxypropyl)thiolan-3-ol has a molecular weight of 234.36 g/mol, XLogP of 1.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-butoxy-2-hydroxypropyl)thiolan-3-ol is sourced from PubChem (CID 107264299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).