(2-ethylsulfanyl-1H-imidazol-5-yl)methanethiol

C6H10N2S2 — CID 20623529

IUPAC(2-ethylsulfanyl-1H-imidazol-5-yl)methanethiol
SMILESCCSc1ncc(CS)[nH]1
InChIInChI=1S/C6H10N2S2/c1-2-10-6-7-3-5(4-9)8-6/h3,9H,2,4H2,1H3,(H,7,8)
InChIKeyVIVYMMHJXQXBKE-UHFFFAOYSA-N
MW174.29 g/mol
LogP1.95
Rot. Bonds3

About (2-ethylsulfanyl-1H-imidazol-5-yl)methanethiol

(2-ethylsulfanyl-1H-imidazol-5-yl)methanethiol (PubChem CID 20623529) has the molecular formula C6H10N2S2 and a molecular weight of 174.29 g/mol. Its IUPAC name is (2-ethylsulfanyl-1H-imidazol-5-yl)methanethiol.

Molecular Properties

Compound Name(2-ethylsulfanyl-1H-imidazol-5-yl)methanethiol
PubChem CID20623529
Molecular FormulaC6H10N2S2
Molecular Weight174.29 g/mol
Exact Mass174.03
IUPAC Name(2-ethylsulfanyl-1H-imidazol-5-yl)methanethiol
SMILESCCSc1ncc(CS)[nH]1
InChIInChI=1S/C6H10N2S2/c1-2-10-6-7-3-5(4-9)8-6/h3,9H,2,4H2,1H3,(H,7,8)
InChIKeyVIVYMMHJXQXBKE-UHFFFAOYSA-N
XLogP1.95
TPSA28.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.29
LogP ≤ 51.95
H-Bond Donors ≤ 52
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 (2-ethylsulfanyl-1H-imidazol-5-yl)methanethiol?
The IUPAC name of (2-ethylsulfanyl-1H-imidazol-5-yl)methanethiol (CID 20623529) is (2-ethylsulfanyl-1H-imidazol-5-yl)methanethiol.
What is the SMILES notation for (2-ethylsulfanyl-1H-imidazol-5-yl)methanethiol?
The canonical SMILES for (2-ethylsulfanyl-1H-imidazol-5-yl)methanethiol is CCSc1ncc(CS)[nH]1.
What is the InChIKey of (2-ethylsulfanyl-1H-imidazol-5-yl)methanethiol?
The InChIKey is VIVYMMHJXQXBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2S2/c1-2-10-6-7-3-5(4-9)8-6/h3,9H,2,4H2,1H3,(H,7,8).
What are the key properties of (2-ethylsulfanyl-1H-imidazol-5-yl)methanethiol?
(2-ethylsulfanyl-1H-imidazol-5-yl)methanethiol has a molecular weight of 174.29 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylsulfanyl-1H-imidazol-5-yl)methanethiol is sourced from PubChem (CID 20623529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).