(3R)-1,1-dioxo-4-undecan-6-ylthiolan-3-ol

C15H30O3S — CID 126657349

IUPAC(3R)-1,1-dioxo-4-undecan-6-ylthiolan-3-ol
SMILESCCCCCC(CCCCC)C1CS(=O)(=O)C[C@@H]1O
InChIInChI=1S/C15H30O3S/c1-3-5-7-9-13(10-8-6-4-2)14-11-19(17,18)12-15(14)16/h13-16H,3-12H2,1-2H3/t14?,15-/m0/s1
InChIKeyGEMBEAGMJYZYOK-LOACHALJSA-N
MW290.47 g/mol
LogP3.17
Rot. Bonds9

About (3R)-1,1-dioxo-4-undecan-6-ylthiolan-3-ol

(3R)-1,1-dioxo-4-undecan-6-ylthiolan-3-ol (PubChem CID 126657349) has the molecular formula C15H30O3S and a molecular weight of 290.47 g/mol. Its IUPAC name is (3R)-1,1-dioxo-4-undecan-6-ylthiolan-3-ol.

Molecular Properties

Compound Name(3R)-1,1-dioxo-4-undecan-6-ylthiolan-3-ol
PubChem CID126657349
Molecular FormulaC15H30O3S
Molecular Weight290.47 g/mol
Exact Mass290.19
IUPAC Name(3R)-1,1-dioxo-4-undecan-6-ylthiolan-3-ol
SMILESCCCCCC(CCCCC)C1CS(=O)(=O)C[C@@H]1O
InChIInChI=1S/C15H30O3S/c1-3-5-7-9-13(10-8-6-4-2)14-11-19(17,18)12-15(14)16/h13-16H,3-12H2,1-2H3/t14?,15-/m0/s1
InChIKeyGEMBEAGMJYZYOK-LOACHALJSA-N
XLogP3.17
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.47
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (3R)-1,1-dioxo-4-undecan-6-ylthiolan-3-ol?
The IUPAC name of (3R)-1,1-dioxo-4-undecan-6-ylthiolan-3-ol (CID 126657349) is (3R)-1,1-dioxo-4-undecan-6-ylthiolan-3-ol.
What is the SMILES notation for (3R)-1,1-dioxo-4-undecan-6-ylthiolan-3-ol?
The canonical SMILES for (3R)-1,1-dioxo-4-undecan-6-ylthiolan-3-ol is CCCCCC(CCCCC)C1CS(=O)(=O)C[C@@H]1O.
What is the InChIKey of (3R)-1,1-dioxo-4-undecan-6-ylthiolan-3-ol?
The InChIKey is GEMBEAGMJYZYOK-LOACHALJSA-N. The full InChI is InChI=1S/C15H30O3S/c1-3-5-7-9-13(10-8-6-4-2)14-11-19(17,18)12-15(14)16/h13-16H,3-12H2,1-2H3/t14?,15-/m0/s1.
What are the key properties of (3R)-1,1-dioxo-4-undecan-6-ylthiolan-3-ol?
(3R)-1,1-dioxo-4-undecan-6-ylthiolan-3-ol has a molecular weight of 290.47 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1,1-dioxo-4-undecan-6-ylthiolan-3-ol is sourced from PubChem (CID 126657349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).