[2-(naphthalen-1-ylmethyl)-1,3-thiazol-4-yl]methanethiol

C15H13NS2 — CID 39099748

IUPAC[2-(naphthalen-1-ylmethyl)-1,3-thiazol-4-yl]methanethiol
SMILESSCc1csc(Cc2cccc3ccccc23)n1
InChIInChI=1S/C15H13NS2/c17-9-13-10-18-15(16-13)8-12-6-3-5-11-4-1-2-7-14(11)12/h1-7,10,17H,8-9H2
InChIKeyDAJCQTCEXUYYSD-UHFFFAOYSA-N
MW271.41 g/mol
LogP4.32
Rot. Bonds3

About [2-(naphthalen-1-ylmethyl)-1,3-thiazol-4-yl]methanethiol

[2-(naphthalen-1-ylmethyl)-1,3-thiazol-4-yl]methanethiol (PubChem CID 39099748) has the molecular formula C15H13NS2 and a molecular weight of 271.41 g/mol. Its IUPAC name is [2-(naphthalen-1-ylmethyl)-1,3-thiazol-4-yl]methanethiol.

Molecular Properties

Compound Name[2-(naphthalen-1-ylmethyl)-1,3-thiazol-4-yl]methanethiol
PubChem CID39099748
Molecular FormulaC15H13NS2
Molecular Weight271.41 g/mol
Exact Mass271.05
IUPAC Name[2-(naphthalen-1-ylmethyl)-1,3-thiazol-4-yl]methanethiol
SMILESSCc1csc(Cc2cccc3ccccc23)n1
InChIInChI=1S/C15H13NS2/c17-9-13-10-18-15(16-13)8-12-6-3-5-11-4-1-2-7-14(11)12/h1-7,10,17H,8-9H2
InChIKeyDAJCQTCEXUYYSD-UHFFFAOYSA-N
XLogP4.32
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 54.32
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 [2-(naphthalen-1-ylmethyl)-1,3-thiazol-4-yl]methanethiol?
The IUPAC name of [2-(naphthalen-1-ylmethyl)-1,3-thiazol-4-yl]methanethiol (CID 39099748) is [2-(naphthalen-1-ylmethyl)-1,3-thiazol-4-yl]methanethiol.
What is the SMILES notation for [2-(naphthalen-1-ylmethyl)-1,3-thiazol-4-yl]methanethiol?
The canonical SMILES for [2-(naphthalen-1-ylmethyl)-1,3-thiazol-4-yl]methanethiol is SCc1csc(Cc2cccc3ccccc23)n1.
What is the InChIKey of [2-(naphthalen-1-ylmethyl)-1,3-thiazol-4-yl]methanethiol?
The InChIKey is DAJCQTCEXUYYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NS2/c17-9-13-10-18-15(16-13)8-12-6-3-5-11-4-1-2-7-14(11)12/h1-7,10,17H,8-9H2.
What are the key properties of [2-(naphthalen-1-ylmethyl)-1,3-thiazol-4-yl]methanethiol?
[2-(naphthalen-1-ylmethyl)-1,3-thiazol-4-yl]methanethiol has a molecular weight of 271.41 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(naphthalen-1-ylmethyl)-1,3-thiazol-4-yl]methanethiol is sourced from PubChem (CID 39099748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).