CID 87972145

C13H26KOS2 — CID 87972145

IUPAC—
SMILESCCCCCCCCCCCCOC(=S)S.[K]
InChIInChI=1S/C13H26OS2.K/c1-2-3-4-5-6-7-8-9-10-11-12-14-13(15)16;/h2-12H2,1H3,(H,15,16);
InChIKeyAWXIXJNJIUZGPL-UHFFFAOYSA-N
MW301.58 g/mol
LogP4.76
Rot. Bonds11

About CID 87972145

CID 87972145 (PubChem CID 87972145) has the molecular formula C13H26KOS2 and a molecular weight of 301.58 g/mol.

Molecular Properties

Compound NameCID 87972145
PubChem CID87972145
Molecular FormulaC13H26KOS2
Molecular Weight301.58 g/mol
Exact Mass301.11
IUPAC Name—
SMILESCCCCCCCCCCCCOC(=S)S.[K]
InChIInChI=1S/C13H26OS2.K/c1-2-3-4-5-6-7-8-9-10-11-12-14-13(15)16;/h2-12H2,1H3,(H,15,16);
InChIKeyAWXIXJNJIUZGPL-UHFFFAOYSA-N
XLogP4.76
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.58
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dodecoxymethanedithioic acid;undecoxymethanedithioic acid
CID 87409358
sodium;dodecoxymethanedithioic acid;hydride
CID 173370356
calcium;butoxymethanedithioic acid;hydride
CID 173442028
carbamothioic S-acid;O-hexyl carbamothioate
CID 87854692
butoxymethanedithioic acid;propanoic acid
CID 174237104
O-tridecyl ethanethioate
CID 140979354
O-heptadecyl pentanethioate
CID 139806129
sodium;bis(O-hexyl carbamothioate);hydride
CID 173450210
O-dodecyl heptanethioate
CID 140990759
sodium;bis(O-dodecyl carbamothioate);hydride
CID 175497862
tetrakis(hexadecylperoxymethanedithioate);molybdenum(4+);pentadecylperoxymethanedithioic acid
CID 173144877
O-dodecyl N-butylcarbamothioate
CID 3004093

Frequently Asked Questions

What is the IUPAC name of CID 87972145?
The IUPAC name of CID 87972145 (CID 87972145) is not available.
What is the SMILES notation for CID 87972145?
The canonical SMILES for CID 87972145 is CCCCCCCCCCCCOC(=S)S.[K].
What is the InChIKey of CID 87972145?
The InChIKey is AWXIXJNJIUZGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26OS2.K/c1-2-3-4-5-6-7-8-9-10-11-12-14-13(15)16;/h2-12H2,1H3,(H,15,16);.
What are the key properties of CID 87972145?
CID 87972145 has a molecular weight of 301.58 g/mol, XLogP of 4.76, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87972145 is sourced from PubChem (CID 87972145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).