CID 174660657

C8H10IO2S- — CID 174660657

IUPAC—
SMILESCc1cccc(C)c1.O=S([O-])I
InChIInChI=1S/C8H10.HIO2S/c1-7-4-3-5-8(2)6-7;1-4(2)3/h3-6H,1-2H3;(H,2,3)/p-1
InChIKeyDZCSGVZQHWQSIY-UHFFFAOYSA-M
MW297.14 g/mol
LogP2.52
Rot. Bonds

About CID 174660657

CID 174660657 (PubChem CID 174660657) has the molecular formula C8H10IO2S- and a molecular weight of 297.14 g/mol.

Molecular Properties

Compound NameCID 174660657
PubChem CID174660657
Molecular FormulaC8H10IO2S-
Molecular Weight297.14 g/mol
Exact Mass296.95
IUPAC Name—
SMILESCc1cccc(C)c1.O=S([O-])I
InChIInChI=1S/C8H10.HIO2S/c1-7-4-3-5-8(2)6-7;1-4(2)3/h3-6H,1-2H3;(H,2,3)/p-1
InChIKeyDZCSGVZQHWQSIY-UHFFFAOYSA-M
XLogP2.52
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.14
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

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CID 156519254
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CID 172865118
3-methylaniline;sulfurous acid
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ethane;1,3-xylene;1,4-xylene
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Frequently Asked Questions

What is the IUPAC name of CID 174660657?
The IUPAC name of CID 174660657 (CID 174660657) is not available.
What is the SMILES notation for CID 174660657?
The canonical SMILES for CID 174660657 is Cc1cccc(C)c1.O=S([O-])I.
What is the InChIKey of CID 174660657?
The InChIKey is DZCSGVZQHWQSIY-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10.HIO2S/c1-7-4-3-5-8(2)6-7;1-4(2)3/h3-6H,1-2H3;(H,2,3)/p-1.
What are the key properties of CID 174660657?
CID 174660657 has a molecular weight of 297.14 g/mol, XLogP of 2.52, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174660657 is sourced from PubChem (CID 174660657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).