5-(1,3-dioxolan-2-yl)pentane-1-thiol

C8H16O2S — CID 154809639

IUPAC5-(1,3-dioxolan-2-yl)pentane-1-thiol
SMILESSCCCCCC1OCCO1
InChIInChI=1S/C8H16O2S/c11-7-3-1-2-4-8-9-5-6-10-8/h8,11H,1-7H2
InChIKeyJXQKDDILXRQMKE-UHFFFAOYSA-N
MW176.28 g/mol
LogP1.85
Rot. Bonds5

About 5-(1,3-dioxolan-2-yl)pentane-1-thiol

5-(1,3-dioxolan-2-yl)pentane-1-thiol (PubChem CID 154809639) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is 5-(1,3-dioxolan-2-yl)pentane-1-thiol.

Molecular Properties

Compound Name5-(1,3-dioxolan-2-yl)pentane-1-thiol
PubChem CID154809639
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Name5-(1,3-dioxolan-2-yl)pentane-1-thiol
SMILESSCCCCCC1OCCO1
InChIInChI=1S/C8H16O2S/c11-7-3-1-2-4-8-9-5-6-10-8/h8,11H,1-7H2
InChIKeyJXQKDDILXRQMKE-UHFFFAOYSA-N
XLogP1.85
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxolan-2-yl)pentane-1-thiol?
The IUPAC name of 5-(1,3-dioxolan-2-yl)pentane-1-thiol (CID 154809639) is 5-(1,3-dioxolan-2-yl)pentane-1-thiol.
What is the SMILES notation for 5-(1,3-dioxolan-2-yl)pentane-1-thiol?
The canonical SMILES for 5-(1,3-dioxolan-2-yl)pentane-1-thiol is SCCCCCC1OCCO1.
What is the InChIKey of 5-(1,3-dioxolan-2-yl)pentane-1-thiol?
The InChIKey is JXQKDDILXRQMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c11-7-3-1-2-4-8-9-5-6-10-8/h8,11H,1-7H2.
What are the key properties of 5-(1,3-dioxolan-2-yl)pentane-1-thiol?
5-(1,3-dioxolan-2-yl)pentane-1-thiol has a molecular weight of 176.28 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxolan-2-yl)pentane-1-thiol is sourced from PubChem (CID 154809639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).