2-[bis(trimethylsilyl)amino]hex-5-enethioic S-acid

C12H27NOSSi2 — CID 87262597

IUPAC2-[bis(trimethylsilyl)amino]hex-5-enethioic S-acid
SMILESC=CCCC(C(=O)S)N([Si](C)(C)C)[Si](C)(C)C
InChIInChI=1S/C12H27NOSSi2/c1-8-9-10-11(12(14)15)13(16(2,3)4)17(5,6)7/h8,11H,1,9-10H2,2-7H3,(H,14,15)
InChIKeyHXLRZYCJQWSCKE-UHFFFAOYSA-N
MW289.59 g/mol
LogP3.75
Rot. Bonds7

About 2-[bis(trimethylsilyl)amino]hex-5-enethioic S-acid

2-[bis(trimethylsilyl)amino]hex-5-enethioic S-acid (PubChem CID 87262597) has the molecular formula C12H27NOSSi2 and a molecular weight of 289.59 g/mol. Its IUPAC name is 2-[bis(trimethylsilyl)amino]hex-5-enethioic S-acid.

Molecular Properties

Compound Name2-[bis(trimethylsilyl)amino]hex-5-enethioic S-acid
PubChem CID87262597
Molecular FormulaC12H27NOSSi2
Molecular Weight289.59 g/mol
Exact Mass289.14
IUPAC Name2-[bis(trimethylsilyl)amino]hex-5-enethioic S-acid
SMILESC=CCCC(C(=O)S)N([Si](C)(C)C)[Si](C)(C)C
InChIInChI=1S/C12H27NOSSi2/c1-8-9-10-11(12(14)15)13(16(2,3)4)17(5,6)7/h8,11H,1,9-10H2,2-7H3,(H,14,15)
InChIKeyHXLRZYCJQWSCKE-UHFFFAOYSA-N
XLogP3.75
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.59
LogP ≤ 53.75
H-Bond Donors ≤ 51
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': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(trimethylsilyl)amino]hex-5-enethioic S-acid?
The IUPAC name of 2-[bis(trimethylsilyl)amino]hex-5-enethioic S-acid (CID 87262597) is 2-[bis(trimethylsilyl)amino]hex-5-enethioic S-acid.
What is the SMILES notation for 2-[bis(trimethylsilyl)amino]hex-5-enethioic S-acid?
The canonical SMILES for 2-[bis(trimethylsilyl)amino]hex-5-enethioic S-acid is C=CCCC(C(=O)S)N([Si](C)(C)C)[Si](C)(C)C.
What is the InChIKey of 2-[bis(trimethylsilyl)amino]hex-5-enethioic S-acid?
The InChIKey is HXLRZYCJQWSCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NOSSi2/c1-8-9-10-11(12(14)15)13(16(2,3)4)17(5,6)7/h8,11H,1,9-10H2,2-7H3,(H,14,15).
What are the key properties of 2-[bis(trimethylsilyl)amino]hex-5-enethioic S-acid?
2-[bis(trimethylsilyl)amino]hex-5-enethioic S-acid has a molecular weight of 289.59 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(trimethylsilyl)amino]hex-5-enethioic S-acid is sourced from PubChem (CID 87262597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).