CID 54759029

C10H18KO2S3 — CID 54759029

IUPAC—
SMILESCCCCOC(=S)SC(=S)OCCCC.[K]
InChIInChI=1S/C10H18O2S3.K/c1-3-5-7-11-9(13)15-10(14)12-8-6-4-2;/h3-8H2,1-2H3;
InChIKeyJHAWIMYPSMGIBP-UHFFFAOYSA-N
MW305.55 g/mol
LogP3.54
Rot. Bonds6

About CID 54759029

CID 54759029 (PubChem CID 54759029) has the molecular formula C10H18KO2S3 and a molecular weight of 305.55 g/mol.

Molecular Properties

Compound NameCID 54759029
PubChem CID54759029
Molecular FormulaC10H18KO2S3
Molecular Weight305.55 g/mol
Exact Mass305.01
IUPAC Name—
SMILESCCCCOC(=S)SC(=S)OCCCC.[K]
InChIInChI=1S/C10H18O2S3.K/c1-3-5-7-11-9(13)15-10(14)12-8-6-4-2;/h3-8H2,1-2H3;
InChIKeyJHAWIMYPSMGIBP-UHFFFAOYSA-N
XLogP3.54
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.55
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(nonoxycarbothioylsulfanyl)lead
CID 14619590
O-octyl octylsulfanylmethanethioate
CID 5142489
O-tridecyl tridecylsulfanylmethanethioate
CID 138471663
O-octadecyl (2-chloro-2,2-difluoroacetyl)sulfanylmethanethioate
CID 102134872
lithium;bis(O-butyl carbamothioate);hydride
CID 175317253
bis(butoxymethanedithioate);palladium(2+)
CID 141393221
magnesium;bis(O-butyl carbamothioate);hydride
CID 173071453
O-octadecyl trifluoromethylsulfanylmethanethioate
CID 102114582
O-butyl N-[6-(butoxycarbothioylamino)hexyl]carbamothioate
CID 90399714
calcium;butoxymethanedithioic acid;hydride
CID 173442028
O-butyl benzylsulfanylmethanethioate
CID 22192
O-butyl N-octylcarbamothioate
CID 3037485

Frequently Asked Questions

What is the IUPAC name of CID 54759029?
The IUPAC name of CID 54759029 (CID 54759029) is not available.
What is the SMILES notation for CID 54759029?
The canonical SMILES for CID 54759029 is CCCCOC(=S)SC(=S)OCCCC.[K].
What is the InChIKey of CID 54759029?
The InChIKey is JHAWIMYPSMGIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S3.K/c1-3-5-7-11-9(13)15-10(14)12-8-6-4-2;/h3-8H2,1-2H3;.
What are the key properties of CID 54759029?
CID 54759029 has a molecular weight of 305.55 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 54759029 is sourced from PubChem (CID 54759029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).