1,1-dioxo-4-pentylsulfanylthiolan-3-ol

C9H18O3S2 — CID 3053236

IUPAC1,1-dioxo-4-pentylsulfanylthiolan-3-ol
SMILESCCCCCSC1CS(=O)(=O)CC1O
InChIInChI=1S/C9H18O3S2/c1-2-3-4-5-13-9-7-14(11,12)6-8(9)10/h8-10H,2-7H2,1H3
InChIKeyKTVVHCFXTADVAN-UHFFFAOYSA-N
MW238.37 g/mol
LogP1.07
Rot. Bonds5

About 1,1-dioxo-4-pentylsulfanylthiolan-3-ol

1,1-dioxo-4-pentylsulfanylthiolan-3-ol (PubChem CID 3053236) has the molecular formula C9H18O3S2 and a molecular weight of 238.37 g/mol. Its IUPAC name is 1,1-dioxo-4-pentylsulfanylthiolan-3-ol.

Molecular Properties

Compound Name1,1-dioxo-4-pentylsulfanylthiolan-3-ol
PubChem CID3053236
Molecular FormulaC9H18O3S2
Molecular Weight238.37 g/mol
Exact Mass238.07
IUPAC Name1,1-dioxo-4-pentylsulfanylthiolan-3-ol
SMILESCCCCCSC1CS(=O)(=O)CC1O
InChIInChI=1S/C9H18O3S2/c1-2-3-4-5-13-9-7-14(11,12)6-8(9)10/h8-10H,2-7H2,1H3
InChIKeyKTVVHCFXTADVAN-UHFFFAOYSA-N
XLogP1.07
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 51.07
H-Bond Donors ≤ 51
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 1,1-dioxo-4-pentylsulfanylthiolan-3-ol?
The IUPAC name of 1,1-dioxo-4-pentylsulfanylthiolan-3-ol (CID 3053236) is 1,1-dioxo-4-pentylsulfanylthiolan-3-ol.
What is the SMILES notation for 1,1-dioxo-4-pentylsulfanylthiolan-3-ol?
The canonical SMILES for 1,1-dioxo-4-pentylsulfanylthiolan-3-ol is CCCCCSC1CS(=O)(=O)CC1O.
What is the InChIKey of 1,1-dioxo-4-pentylsulfanylthiolan-3-ol?
The InChIKey is KTVVHCFXTADVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S2/c1-2-3-4-5-13-9-7-14(11,12)6-8(9)10/h8-10H,2-7H2,1H3.
What are the key properties of 1,1-dioxo-4-pentylsulfanylthiolan-3-ol?
1,1-dioxo-4-pentylsulfanylthiolan-3-ol has a molecular weight of 238.37 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-4-pentylsulfanylthiolan-3-ol is sourced from PubChem (CID 3053236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).