CID 166441145

C9H5OS2 — CID 166441145

IUPAC—
SMILES[O]c1cc(=S)sc2ccccc12
InChIInChI=1S/C9H5OS2/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5H
InChIKeyWFZLUGCVQRKVMB-UHFFFAOYSA-N
MW193.27 g/mol
LogP3.77
Rot. Bonds

About CID 166441145

CID 166441145 (PubChem CID 166441145) has the molecular formula C9H5OS2 and a molecular weight of 193.27 g/mol.

Molecular Properties

Compound NameCID 166441145
PubChem CID166441145
Molecular FormulaC9H5OS2
Molecular Weight193.27 g/mol
Exact Mass192.98
IUPAC Name—
SMILES[O]c1cc(=S)sc2ccccc12
InChIInChI=1S/C9H5OS2/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5H
InChIKeyWFZLUGCVQRKVMB-UHFFFAOYSA-N
XLogP3.77
TPSA19.90 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 166441146
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8,9-diiodo-5,15,25-trithiaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2,4(12),6,8,10,13,17,19,21,23,26-dodecaene
CID 166787448
9,11,20,22-tetrathiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3,5,7,13(21),14,16,18-nonaene
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Frequently Asked Questions

What is the IUPAC name of CID 166441145?
The IUPAC name of CID 166441145 (CID 166441145) is not available.
What is the SMILES notation for CID 166441145?
The canonical SMILES for CID 166441145 is [O]c1cc(=S)sc2ccccc12.
What is the InChIKey of CID 166441145?
The InChIKey is WFZLUGCVQRKVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5OS2/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5H.
What are the key properties of CID 166441145?
CID 166441145 has a molecular weight of 193.27 g/mol, XLogP of 3.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166441145 is sourced from PubChem (CID 166441145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).