CID 175443473

C30H30O2S6 — CID 175443473

IUPAC—
SMILESS=C(OCc1ccccc1)SCc1ccccc1.S=C(OCc1ccccc1)SCc1ccccc1.SS
InChIInChI=1S/2C15H14OS2.H2S2/c2*17-15(16-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14;1-2/h2*1-10H,11-12H2;1-2H
InChIKeyBKXMPHKCOLJQLF-UHFFFAOYSA-N
MW614.97 g/mol
LogP9.60
Rot. Bonds8

About CID 175443473

CID 175443473 (PubChem CID 175443473) has the molecular formula C30H30O2S6 and a molecular weight of 614.97 g/mol.

Molecular Properties

Compound NameCID 175443473
PubChem CID175443473
Molecular FormulaC30H30O2S6
Molecular Weight614.97 g/mol
Exact Mass614.06
IUPAC Name—
SMILESS=C(OCc1ccccc1)SCc1ccccc1.S=C(OCc1ccccc1)SCc1ccccc1.SS
InChIInChI=1S/2C15H14OS2.H2S2/c2*17-15(16-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14;1-2/h2*1-10H,11-12H2;1-2H
InChIKeyBKXMPHKCOLJQLF-UHFFFAOYSA-N
XLogP9.60
TPSA18.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.97
LogP ≤ 59.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

O-benzyl benzylsulfanylmethanethioate
CID 12651692
O-butyl benzylsulfanylmethanethioate
CID 22192
O-[(E)-but-2-enyl] benzylsulfanylmethanethioate
CID 14611946
O-benzyl chloromethanethioate
CID 15014336
O-benzyl ethanethioate;hydrochloride
CID 140957923
1-O,4-O-dibenzyl (E)-but-2-enebis(thioate)
CID 155919956
O-(4-methylpentan-2-yl) benzylsulfanylmethanethioate
CID 130316568
O-benzyl N-aminocarbamothioate
CID 54554304
bis(O-benzyl carbamothioate);methanol;zinc
CID 174883043
phenylmethoxyphosphonamidous acid
CID 91418701
sodium;O-benzyl carbamothioate;carbamothioate
CID 166769787
ethoxy(phenylmethoxy)methanethione
CID 87556980

Frequently Asked Questions

What is the IUPAC name of CID 175443473?
The IUPAC name of CID 175443473 (CID 175443473) is not available.
What is the SMILES notation for CID 175443473?
The canonical SMILES for CID 175443473 is S=C(OCc1ccccc1)SCc1ccccc1.S=C(OCc1ccccc1)SCc1ccccc1.SS.
What is the InChIKey of CID 175443473?
The InChIKey is BKXMPHKCOLJQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H14OS2.H2S2/c2*17-15(16-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14;1-2/h2*1-10H,11-12H2;1-2H.
What are the key properties of CID 175443473?
CID 175443473 has a molecular weight of 614.97 g/mol, XLogP of 9.60, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175443473 is sourced from PubChem (CID 175443473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).