hexyl 2-(thiolan-2-yl)acetate

C12H22O2S — CID 57108501

IUPAChexyl 2-(thiolan-2-yl)acetate
SMILESCCCCCCOC(=O)CC1CCCS1
InChIInChI=1S/C12H22O2S/c1-2-3-4-5-8-14-12(13)10-11-7-6-9-15-11/h11H,2-10H2,1H3
InChIKeyHUTCICVRUGABRJ-UHFFFAOYSA-N
MW230.37 g/mol
LogP3.40
Rot. Bonds7

About hexyl 2-(thiolan-2-yl)acetate

hexyl 2-(thiolan-2-yl)acetate (PubChem CID 57108501) has the molecular formula C12H22O2S and a molecular weight of 230.37 g/mol. Its IUPAC name is hexyl 2-(thiolan-2-yl)acetate.

Molecular Properties

Compound Namehexyl 2-(thiolan-2-yl)acetate
PubChem CID57108501
Molecular FormulaC12H22O2S
Molecular Weight230.37 g/mol
Exact Mass230.13
IUPAC Namehexyl 2-(thiolan-2-yl)acetate
SMILESCCCCCCOC(=O)CC1CCCS1
InChIInChI=1S/C12H22O2S/c1-2-3-4-5-8-14-12(13)10-11-7-6-9-15-11/h11H,2-10H2,1H3
InChIKeyHUTCICVRUGABRJ-UHFFFAOYSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of hexyl 2-(thiolan-2-yl)acetate?
The IUPAC name of hexyl 2-(thiolan-2-yl)acetate (CID 57108501) is hexyl 2-(thiolan-2-yl)acetate.
What is the SMILES notation for hexyl 2-(thiolan-2-yl)acetate?
The canonical SMILES for hexyl 2-(thiolan-2-yl)acetate is CCCCCCOC(=O)CC1CCCS1.
What is the InChIKey of hexyl 2-(thiolan-2-yl)acetate?
The InChIKey is HUTCICVRUGABRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S/c1-2-3-4-5-8-14-12(13)10-11-7-6-9-15-11/h11H,2-10H2,1H3.
What are the key properties of hexyl 2-(thiolan-2-yl)acetate?
hexyl 2-(thiolan-2-yl)acetate has a molecular weight of 230.37 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-(thiolan-2-yl)acetate is sourced from PubChem (CID 57108501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).