5-(butylsulfanylmethyl)-1,3-oxathiolane-2-thione

C8H14OS3 — CID 166451159

IUPAC5-(butylsulfanylmethyl)-1,3-oxathiolane-2-thione
SMILESCCCCSCC1CSC(=S)O1
InChIInChI=1S/C8H14OS3/c1-2-3-4-11-5-7-6-12-8(10)9-7/h7H,2-6H2,1H3
InChIKeyAJTDODLHKFQQGJ-UHFFFAOYSA-N
MW222.40 g/mol
LogP2.94
Rot. Bonds5

About 5-(butylsulfanylmethyl)-1,3-oxathiolane-2-thione

5-(butylsulfanylmethyl)-1,3-oxathiolane-2-thione (PubChem CID 166451159) has the molecular formula C8H14OS3 and a molecular weight of 222.40 g/mol. Its IUPAC name is 5-(butylsulfanylmethyl)-1,3-oxathiolane-2-thione.

Molecular Properties

Compound Name5-(butylsulfanylmethyl)-1,3-oxathiolane-2-thione
PubChem CID166451159
Molecular FormulaC8H14OS3
Molecular Weight222.40 g/mol
Exact Mass222.02
IUPAC Name5-(butylsulfanylmethyl)-1,3-oxathiolane-2-thione
SMILESCCCCSCC1CSC(=S)O1
InChIInChI=1S/C8H14OS3/c1-2-3-4-11-5-7-6-12-8(10)9-7/h7H,2-6H2,1H3
InChIKeyAJTDODLHKFQQGJ-UHFFFAOYSA-N
XLogP2.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.40
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(butylsulfanylmethyl)-1,3-oxathiolane-2-thione?
The IUPAC name of 5-(butylsulfanylmethyl)-1,3-oxathiolane-2-thione (CID 166451159) is 5-(butylsulfanylmethyl)-1,3-oxathiolane-2-thione.
What is the SMILES notation for 5-(butylsulfanylmethyl)-1,3-oxathiolane-2-thione?
The canonical SMILES for 5-(butylsulfanylmethyl)-1,3-oxathiolane-2-thione is CCCCSCC1CSC(=S)O1.
What is the InChIKey of 5-(butylsulfanylmethyl)-1,3-oxathiolane-2-thione?
The InChIKey is AJTDODLHKFQQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS3/c1-2-3-4-11-5-7-6-12-8(10)9-7/h7H,2-6H2,1H3.
What are the key properties of 5-(butylsulfanylmethyl)-1,3-oxathiolane-2-thione?
5-(butylsulfanylmethyl)-1,3-oxathiolane-2-thione has a molecular weight of 222.40 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butylsulfanylmethyl)-1,3-oxathiolane-2-thione is sourced from PubChem (CID 166451159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).