1-nitrosoethanethiol

C2H5NOS — CID 173133459

IUPAC1-nitrosoethanethiol
SMILESCC(S)N=O
InChIInChI=1S/C2H5NOS/c1-2(5)3-4/h2,5H,1H3
InChIKeyJVYMOIGONALHMZ-UHFFFAOYSA-N
MW91.13 g/mol
LogP1.03
Rot. Bonds1

About 1-nitrosoethanethiol

1-nitrosoethanethiol (PubChem CID 173133459) has the molecular formula C2H5NOS and a molecular weight of 91.13 g/mol. Its IUPAC name is 1-nitrosoethanethiol.

Molecular Properties

Compound Name1-nitrosoethanethiol
PubChem CID173133459
Molecular FormulaC2H5NOS
Molecular Weight91.13 g/mol
Exact Mass91.01
IUPAC Name1-nitrosoethanethiol
SMILESCC(S)N=O
InChIInChI=1S/C2H5NOS/c1-2(5)3-4/h2,5H,1H3
InChIKeyJVYMOIGONALHMZ-UHFFFAOYSA-N
XLogP1.03
TPSA29.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50091.13
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-nitrosoethanethiol?
The IUPAC name of 1-nitrosoethanethiol (CID 173133459) is 1-nitrosoethanethiol.
What is the SMILES notation for 1-nitrosoethanethiol?
The canonical SMILES for 1-nitrosoethanethiol is CC(S)N=O.
What is the InChIKey of 1-nitrosoethanethiol?
The InChIKey is JVYMOIGONALHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H5NOS/c1-2(5)3-4/h2,5H,1H3.
What are the key properties of 1-nitrosoethanethiol?
1-nitrosoethanethiol has a molecular weight of 91.13 g/mol, XLogP of 1.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitrosoethanethiol is sourced from PubChem (CID 173133459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).