sodium trans-(1S,2R)-1-[(E)-prop-1-enyl]-2-(sulfinatomethyl)cyclopropane

C7H11NaO2S — CID 162455941

IUPACsodium trans-(1S,2R)-1-[(E)-prop-1-enyl]-2-(sulfinatomethyl)cyclopropane
SMILESC/C=C/[C@@H]1C[C@H]1C[S-](=O)=O.[Na+]
InChIInChI=1S/C7H11O2S.Na/c1-2-3-6-4-7(6)5-10(8)9;/h2-3,6-7H,4-5H2,1H3;/q-1;+1/b3-2+;/t6-,7+;/m1./s1
InChIKeyNJLPYMNPFPKVMP-VTNPOPHOSA-N
MW182.22 g/mol
LogP-1.49
Rot. Bonds3

About sodium trans-(1S,2R)-1-[(E)-prop-1-enyl]-2-(sulfinatomethyl)cyclopropane

sodium trans-(1S,2R)-1-[(E)-prop-1-enyl]-2-(sulfinatomethyl)cyclopropane (PubChem CID 162455941) has the molecular formula C7H11NaO2S and a molecular weight of 182.22 g/mol. Its IUPAC name is sodium trans-(1S,2R)-1-[(E)-prop-1-enyl]-2-(sulfinatomethyl)cyclopropane.

Molecular Properties

Compound Namesodium trans-(1S,2R)-1-[(E)-prop-1-enyl]-2-(sulfinatomethyl)cyclopropane
PubChem CID162455941
Molecular FormulaC7H11NaO2S
Molecular Weight182.22 g/mol
Exact Mass182.04
IUPAC Namesodium trans-(1S,2R)-1-[(E)-prop-1-enyl]-2-(sulfinatomethyl)cyclopropane
SMILESC/C=C/[C@@H]1C[C@H]1C[S-](=O)=O.[Na+]
InChIInChI=1S/C7H11O2S.Na/c1-2-3-6-4-7(6)5-10(8)9;/h2-3,6-7H,4-5H2,1H3;/q-1;+1/b3-2+;/t6-,7+;/m1./s1
InChIKeyNJLPYMNPFPKVMP-VTNPOPHOSA-N
XLogP-1.49
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 5-1.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium trans-(1S,2R)-1-[(E)-prop-1-enyl]-2-(sulfinatomethyl)cyclopropane?
The IUPAC name of sodium trans-(1S,2R)-1-[(E)-prop-1-enyl]-2-(sulfinatomethyl)cyclopropane (CID 162455941) is sodium trans-(1S,2R)-1-[(E)-prop-1-enyl]-2-(sulfinatomethyl)cyclopropane.
What is the SMILES notation for sodium trans-(1S,2R)-1-[(E)-prop-1-enyl]-2-(sulfinatomethyl)cyclopropane?
The canonical SMILES for sodium trans-(1S,2R)-1-[(E)-prop-1-enyl]-2-(sulfinatomethyl)cyclopropane is C/C=C/[C@@H]1C[C@H]1C[S-](=O)=O.[Na+].
What is the InChIKey of sodium trans-(1S,2R)-1-[(E)-prop-1-enyl]-2-(sulfinatomethyl)cyclopropane?
The InChIKey is NJLPYMNPFPKVMP-VTNPOPHOSA-N. The full InChI is InChI=1S/C7H11O2S.Na/c1-2-3-6-4-7(6)5-10(8)9;/h2-3,6-7H,4-5H2,1H3;/q-1;+1/b3-2+;/t6-,7+;/m1./s1.
What are the key properties of sodium trans-(1S,2R)-1-[(E)-prop-1-enyl]-2-(sulfinatomethyl)cyclopropane?
sodium trans-(1S,2R)-1-[(E)-prop-1-enyl]-2-(sulfinatomethyl)cyclopropane has a molecular weight of 182.22 g/mol, XLogP of -1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium trans-(1S,2R)-1-[(E)-prop-1-enyl]-2-(sulfinatomethyl)cyclopropane is sourced from PubChem (CID 162455941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).