CID 173446533

C8H17O3SSn — CID 173446533

IUPAC—
SMILESC=CCSC(O)C(=O)O.C[Sn](C)C
InChIInChI=1S/C5H8O3S.3CH3.Sn/c1-2-3-9-5(8)4(6)7;;;;/h2,5,8H,1,3H2,(H,6,7);3*1H3;
InChIKeyWLYVCMVFZPXFAF-UHFFFAOYSA-N
MW312.00 g/mol
LogP1.68
Rot. Bonds4

About CID 173446533

CID 173446533 (PubChem CID 173446533) has the molecular formula C8H17O3SSn and a molecular weight of 312.00 g/mol.

Molecular Properties

Compound NameCID 173446533
PubChem CID173446533
Molecular FormulaC8H17O3SSn
Molecular Weight312.00 g/mol
Exact Mass312.99
IUPAC Name—
SMILESC=CCSC(O)C(=O)O.C[Sn](C)C
InChIInChI=1S/C5H8O3S.3CH3.Sn/c1-2-3-9-5(8)4(6)7;;;;/h2,5,8H,1,3H2,(H,6,7);3*1H3;
InChIKeyWLYVCMVFZPXFAF-UHFFFAOYSA-N
XLogP1.68
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.00
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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(2R)-2-phenyl-2-prop-2-enylsulfanylacetic acid
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(2S)-2-amino-3-methyl-3-prop-2-enylsulfanylbutanoic acid
CID 13127849
4-phenyl-4-prop-2-enylsulfanylbutan-2-one
CID 11458683
2-methyl-3-prop-2-enylsulfanylbutane
CID 525492
2-acetamido-3-(prop-2-enyldisulfanyl)propanoic acid
CID 25124818
2-(1-hydroxyethyl)pent-4-enoic acid
CID 18940262
3-hydroxy-2-methylhex-5-enoic acid
CID 174792452
2,5-bis(prop-2-enylsulfanyl)hex-3-yne
CID 10962296
2,3-dihydroxybutanedioic acid;prop-1-ene
CID 172844787
1-prop-2-enylsulfanylprop-2-enyl prop-2-enoate
CID 121316840
2-methyl-3-oxo-3-(2-prop-2-enylsulfanylethylamino)propanoic acid
CID 106433133

Frequently Asked Questions

What is the IUPAC name of CID 173446533?
The IUPAC name of CID 173446533 (CID 173446533) is not available.
What is the SMILES notation for CID 173446533?
The canonical SMILES for CID 173446533 is C=CCSC(O)C(=O)O.C[Sn](C)C.
What is the InChIKey of CID 173446533?
The InChIKey is WLYVCMVFZPXFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3S.3CH3.Sn/c1-2-3-9-5(8)4(6)7;;;;/h2,5,8H,1,3H2,(H,6,7);3*1H3;.
What are the key properties of CID 173446533?
CID 173446533 has a molecular weight of 312.00 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173446533 is sourced from PubChem (CID 173446533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).