CID 88760647

C7H13O2SSi — CID 88760647

IUPAC—
SMILESC=CC(C(S)C(=O)O)[Si](C)C
InChIInChI=1S/C7H13O2SSi/c1-4-5(11(2)3)6(10)7(8)9/h4-6,10H,1H2,2-3H3,(H,8,9)
InChIKeyQDRJTDLYSSGDDN-UHFFFAOYSA-N
MW189.33 g/mol
LogP1.68
Rot. Bonds4

About CID 88760647

CID 88760647 (PubChem CID 88760647) has the molecular formula C7H13O2SSi and a molecular weight of 189.33 g/mol.

Molecular Properties

Compound NameCID 88760647
PubChem CID88760647
Molecular FormulaC7H13O2SSi
Molecular Weight189.33 g/mol
Exact Mass189.04
IUPAC Name—
SMILESC=CC(C(S)C(=O)O)[Si](C)C
InChIInChI=1S/C7H13O2SSi/c1-4-5(11(2)3)6(10)7(8)9/h4-6,10H,1H2,2-3H3,(H,8,9)
InChIKeyQDRJTDLYSSGDDN-UHFFFAOYSA-N
XLogP1.68
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.33
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

sodium 2,3-bis(sulfanyl)butanedioic acid
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2-(disulfanyl)but-3-enoic acid
CID 87491254
prop-2-enoic acid;2-sulfanylpropanoic acid
CID 162131656
2-ethenyl-3-sulfanylpent-4-enoic acid
CID 173405188
2,3-dihydroxybutanedioic acid;prop-1-ene
CID 172844787
2,3-bis(sulfanyl)butanedioic acid;but-2-enedioic acid
CID 173029869
3-chloro-2-sulfanylbutanoic acid
CID 91193887
2-[(2R)-but-3-en-2-yl]propanedioic acid
CID 87149049
1-carboxyprop-2-enyl(trimethyl)azanium
CID 22239387
(2R,3S)-3-methyl-2-sulfanylpentanoic acid
CID 55302342
2-dimethylsilylbut-3-enoic acid
CID 151998152
2-(2,3-dimethylpiperidin-1-yl)but-3-enoic acid
CID 130492263

Frequently Asked Questions

What is the IUPAC name of CID 88760647?
The IUPAC name of CID 88760647 (CID 88760647) is not available.
What is the SMILES notation for CID 88760647?
The canonical SMILES for CID 88760647 is C=CC(C(S)C(=O)O)[Si](C)C.
What is the InChIKey of CID 88760647?
The InChIKey is QDRJTDLYSSGDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13O2SSi/c1-4-5(11(2)3)6(10)7(8)9/h4-6,10H,1H2,2-3H3,(H,8,9).
What are the key properties of CID 88760647?
CID 88760647 has a molecular weight of 189.33 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88760647 is sourced from PubChem (CID 88760647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).