CID 141437323

C8H10O4S — CID 141437323

IUPAC—
SMILESCSc1ccc(C=O)cc1.OOO
InChIInChI=1S/C8H8OS.H2O3/c1-10-8-4-2-7(6-9)3-5-8;1-3-2/h2-6H,1H3;1-2H
InChIKeyCXSVUPUECIYDDQ-UHFFFAOYSA-N
MW202.23 g/mol
LogP2.17
Rot. Bonds2

About CID 141437323

CID 141437323 (PubChem CID 141437323) has the molecular formula C8H10O4S and a molecular weight of 202.23 g/mol.

Molecular Properties

Compound NameCID 141437323
PubChem CID141437323
Molecular FormulaC8H10O4S
Molecular Weight202.23 g/mol
Exact Mass202.03
IUPAC Name—
SMILESCSc1ccc(C=O)cc1.OOO
InChIInChI=1S/C8H8OS.H2O3/c1-10-8-4-2-7(6-9)3-5-8;1-3-2/h2-6H,1H3;1-2H
InChIKeyCXSVUPUECIYDDQ-UHFFFAOYSA-N
XLogP2.17
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.23
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-deuterio-4-methylsulfanylbenzaldehyde
CID 163207681
1-methylsulfanyl-4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene
CID 12652959
1,4-bis(methylsulfanyl)benzene;methanol
CID 143321779
tert-butyl (4-formylphenyl)sulfanylformate
CID 10857524
2-[(4-methylsulfanylphenyl)methylidene]butanal
CID 79331111
methyl 3-(4-methylsulfanylphenyl)prop-2-enoate
CID 6624383
5-methylsulfanylbenzene-1,3-dicarbaldehyde
CID 88958791
4-(methoxymethoxy)-3-[(4-methylsulfanylphenyl)methyl]benzaldehyde
CID 86235418
4-(4-methylsulfanylphenyl)but-3-en-2-one
CID 54442603
N-[(4-methylsulfanylphenyl)methylidene]hydroxylamine
CID 2453624
1-(2,2-difluoroethenyl)-4-methylsulfanylbenzene
CID 102110854
(E)-2-(4-methylsulfanylphenyl)ethenesulfonyl chloride
CID 55280423

Frequently Asked Questions

What is the IUPAC name of CID 141437323?
The IUPAC name of CID 141437323 (CID 141437323) is not available.
What is the SMILES notation for CID 141437323?
The canonical SMILES for CID 141437323 is CSc1ccc(C=O)cc1.OOO.
What is the InChIKey of CID 141437323?
The InChIKey is CXSVUPUECIYDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8OS.H2O3/c1-10-8-4-2-7(6-9)3-5-8;1-3-2/h2-6H,1H3;1-2H.
What are the key properties of CID 141437323?
CID 141437323 has a molecular weight of 202.23 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 141437323 is sourced from PubChem (CID 141437323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).