CID 157040931

C12H26O2S2 — CID 157040931

IUPAC—
SMILESOC1CCCCC1.OC1CCCCC1.SS
InChIInChI=1S/2C6H12O.H2S2/c2*7-6-4-2-1-3-5-6;1-2/h2*6-7H,1-5H2;1-2H
InChIKeyAZFPOJYXNGXRIH-UHFFFAOYSA-N
MW266.47 g/mol
LogP3.38
Rot. Bonds

About CID 157040931

CID 157040931 (PubChem CID 157040931) has the molecular formula C12H26O2S2 and a molecular weight of 266.47 g/mol.

Molecular Properties

Compound NameCID 157040931
PubChem CID157040931
Molecular FormulaC12H26O2S2
Molecular Weight266.47 g/mol
Exact Mass266.14
IUPAC Name—
SMILESOC1CCCCC1.OC1CCCCC1.SS
InChIInChI=1S/2C6H12O.H2S2/c2*7-6-4-2-1-3-5-6;1-2/h2*6-7H,1-5H2;1-2H
InChIKeyAZFPOJYXNGXRIH-UHFFFAOYSA-N
XLogP3.38
TPSA40.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.47
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze CID 157040931 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cyclohexanol;cyclooctanol
CID 22461579
cyclohexanol;iron
CID 146901686
tetrakis(cyclooctanol);zirconium
CID 142301923
cyclohexanol;gallane
CID 172997547
cyclohexanol;methanol
CID 18353815
pentakis(cyclopentanol);hafnium
CID 142301948
cyclopentanol;hafnium
CID 150405183
cyclopentanol;dihydrochloride
CID 86599054
CID 167679023
CID 167679023
bis(carbon dioxide);bis(cyclohexanol)
CID 159091312
cis-(1S,3R)-cyclooctane-1,3-diol
CID 59075450
1,1'-biphenyl;cyclohexanol
CID 142137438

Frequently Asked Questions

What is the IUPAC name of CID 157040931?
The IUPAC name of CID 157040931 (CID 157040931) is not available.
What is the SMILES notation for CID 157040931?
The canonical SMILES for CID 157040931 is OC1CCCCC1.OC1CCCCC1.SS.
What is the InChIKey of CID 157040931?
The InChIKey is AZFPOJYXNGXRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H12O.H2S2/c2*7-6-4-2-1-3-5-6;1-2/h2*6-7H,1-5H2;1-2H.
What are the key properties of CID 157040931?
CID 157040931 has a molecular weight of 266.47 g/mol, XLogP of 3.38, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157040931 is sourced from PubChem (CID 157040931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).