[5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-imidazol-2-yl]methanethiol

C14H16N2S — CID 116879138

IUPAC[5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-imidazol-2-yl]methanethiol
SMILESSCc1ncc(-c2ccc3c(c2)CCCC3)[nH]1
InChIInChI=1S/C14H16N2S/c17-9-14-15-8-13(16-14)12-6-5-10-3-1-2-4-11(10)7-12/h5-8,17H,1-4,9H2,(H,15,16)
InChIKeyXLXHPKYYPQZNDQ-UHFFFAOYSA-N
MW244.36 g/mol
LogP3.39
Rot. Bonds2

About [5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-imidazol-2-yl]methanethiol

[5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-imidazol-2-yl]methanethiol (PubChem CID 116879138) has the molecular formula C14H16N2S and a molecular weight of 244.36 g/mol. Its IUPAC name is [5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-imidazol-2-yl]methanethiol.

Molecular Properties

Compound Name[5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-imidazol-2-yl]methanethiol
PubChem CID116879138
Molecular FormulaC14H16N2S
Molecular Weight244.36 g/mol
Exact Mass244.10
IUPAC Name[5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-imidazol-2-yl]methanethiol
SMILESSCc1ncc(-c2ccc3c(c2)CCCC3)[nH]1
InChIInChI=1S/C14H16N2S/c17-9-14-15-8-13(16-14)12-6-5-10-3-1-2-4-11(10)7-12/h5-8,17H,1-4,9H2,(H,15,16)
InChIKeyXLXHPKYYPQZNDQ-UHFFFAOYSA-N
XLogP3.39
TPSA28.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 [5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-imidazol-2-yl]methanethiol?
The IUPAC name of [5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-imidazol-2-yl]methanethiol (CID 116879138) is [5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-imidazol-2-yl]methanethiol.
What is the SMILES notation for [5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-imidazol-2-yl]methanethiol?
The canonical SMILES for [5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-imidazol-2-yl]methanethiol is SCc1ncc(-c2ccc3c(c2)CCCC3)[nH]1.
What is the InChIKey of [5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-imidazol-2-yl]methanethiol?
The InChIKey is XLXHPKYYPQZNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2S/c17-9-14-15-8-13(16-14)12-6-5-10-3-1-2-4-11(10)7-12/h5-8,17H,1-4,9H2,(H,15,16).
What are the key properties of [5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-imidazol-2-yl]methanethiol?
[5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-imidazol-2-yl]methanethiol has a molecular weight of 244.36 g/mol, XLogP of 3.39, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-imidazol-2-yl]methanethiol is sourced from PubChem (CID 116879138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).