CID 175387410

C6H12N2O2S2 — CID 175387410

IUPAC—
SMILESC=CC(N)=O.C=CC(N)=O.SS
InChIInChI=1S/2C3H5NO.H2S2/c2*1-2-3(4)5;1-2/h2*2H,1H2,(H2,4,5);1-2H
InChIKeyXNJPVFPHMUSUNJ-UHFFFAOYSA-N
MW208.31 g/mol
LogP0.08
Rot. Bonds2

About CID 175387410

CID 175387410 (PubChem CID 175387410) has the molecular formula C6H12N2O2S2 and a molecular weight of 208.31 g/mol.

Molecular Properties

Compound NameCID 175387410
PubChem CID175387410
Molecular FormulaC6H12N2O2S2
Molecular Weight208.31 g/mol
Exact Mass208.03
IUPAC Name—
SMILESC=CC(N)=O.C=CC(N)=O.SS
InChIInChI=1S/2C3H5NO.H2S2/c2*1-2-3(4)5;1-2/h2*2H,1H2,(H2,4,5);1-2H
InChIKeyXNJPVFPHMUSUNJ-UHFFFAOYSA-N
XLogP0.08
TPSA86.18 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 50.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 118976628
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CID 174658864
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CID 158566181
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CID 175358091
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CID 23336954
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Frequently Asked Questions

What is the IUPAC name of CID 175387410?
The IUPAC name of CID 175387410 (CID 175387410) is not available.
What is the SMILES notation for CID 175387410?
The canonical SMILES for CID 175387410 is C=CC(N)=O.C=CC(N)=O.SS.
What is the InChIKey of CID 175387410?
The InChIKey is XNJPVFPHMUSUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H5NO.H2S2/c2*1-2-3(4)5;1-2/h2*2H,1H2,(H2,4,5);1-2H.
What are the key properties of CID 175387410?
CID 175387410 has a molecular weight of 208.31 g/mol, XLogP of 0.08, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175387410 is sourced from PubChem (CID 175387410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).