CID 44818876

C10H13O3S — CID 44818876

IUPAC—
SMILESC=CS(=O)(=O)CCOC[C]1[CH][CH][CH][CH]1
InChIInChI=1S/C10H13O3S/c1-2-14(11,12)8-7-13-9-10-5-3-4-6-10/h2-6H,1,7-9H2
InChIKeyZLJJUKOITPDCLI-UHFFFAOYSA-N
MW213.28 g/mol
LogP0.97
Rot. Bonds6

About CID 44818876

CID 44818876 (PubChem CID 44818876) has the molecular formula C10H13O3S and a molecular weight of 213.28 g/mol.

Molecular Properties

Compound NameCID 44818876
PubChem CID44818876
Molecular FormulaC10H13O3S
Molecular Weight213.28 g/mol
Exact Mass213.06
IUPAC Name—
SMILESC=CS(=O)(=O)CCOC[C]1[CH][CH][CH][CH]1
InChIInChI=1S/C10H13O3S/c1-2-14(11,12)8-7-13-9-10-5-3-4-6-10/h2-6H,1,7-9H2
InChIKeyZLJJUKOITPDCLI-UHFFFAOYSA-N
XLogP0.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.97
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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Frequently Asked Questions

What is the IUPAC name of CID 44818876?
The IUPAC name of CID 44818876 (CID 44818876) is not available.
What is the SMILES notation for CID 44818876?
The canonical SMILES for CID 44818876 is C=CS(=O)(=O)CCOC[C]1[CH][CH][CH][CH]1.
What is the InChIKey of CID 44818876?
The InChIKey is ZLJJUKOITPDCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13O3S/c1-2-14(11,12)8-7-13-9-10-5-3-4-6-10/h2-6H,1,7-9H2.
What are the key properties of CID 44818876?
CID 44818876 has a molecular weight of 213.28 g/mol, XLogP of 0.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 44818876 is sourced from PubChem (CID 44818876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).