naphthalen-2-ylmethanethiol

C11H10S — CID 5314268

IUPACnaphthalen-2-ylmethanethiol
SMILESSCc1ccc2ccccc2c1
InChIInChI=1S/C11H10S/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8H2
InChIKeyZSRQBQCAUQRBPS-UHFFFAOYSA-N
MW174.27 g/mol
LogP3.27
Rot. Bonds1

About naphthalen-2-ylmethanethiol

naphthalen-2-ylmethanethiol (PubChem CID 5314268) has the molecular formula C11H10S and a molecular weight of 174.27 g/mol. Its IUPAC name is naphthalen-2-ylmethanethiol.

Molecular Properties

Compound Namenaphthalen-2-ylmethanethiol
PubChem CID5314268
Molecular FormulaC11H10S
Molecular Weight174.27 g/mol
Exact Mass174.05
IUPAC Namenaphthalen-2-ylmethanethiol
SMILESSCc1ccc2ccccc2c1
InChIInChI=1S/C11H10S/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8H2
InChIKeyZSRQBQCAUQRBPS-UHFFFAOYSA-N
XLogP3.27
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.27
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 naphthalen-2-ylmethanethiol?
The IUPAC name of naphthalen-2-ylmethanethiol (CID 5314268) is naphthalen-2-ylmethanethiol.
What is the SMILES notation for naphthalen-2-ylmethanethiol?
The canonical SMILES for naphthalen-2-ylmethanethiol is SCc1ccc2ccccc2c1.
What is the InChIKey of naphthalen-2-ylmethanethiol?
The InChIKey is ZSRQBQCAUQRBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10S/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8H2.
What are the key properties of naphthalen-2-ylmethanethiol?
naphthalen-2-ylmethanethiol has a molecular weight of 174.27 g/mol, XLogP of 3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-ylmethanethiol is sourced from PubChem (CID 5314268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).