4-methyl-3-[(1S)-1-naphthalen-2-ylethyl]-1,3-thiazol-3-ium

C16H16NS+ — CID 146168232

IUPAC4-methyl-3-[(1S)-1-naphthalen-2-ylethyl]-1,3-thiazol-3-ium
SMILESCc1csc[n+]1[C@@H](C)c1ccc2ccccc2c1
InChIInChI=1S/C16H16NS/c1-12-10-18-11-17(12)13(2)15-8-7-14-5-3-4-6-16(14)9-15/h3-11,13H,1-2H3/q+1/t13-/m0/s1
InChIKeyIGJBWOJWPNHJKH-ZDUSSCGKSA-N
MW254.38 g/mol
LogP4.11
Rot. Bonds2

About 4-methyl-3-[(1S)-1-naphthalen-2-ylethyl]-1,3-thiazol-3-ium

4-methyl-3-[(1S)-1-naphthalen-2-ylethyl]-1,3-thiazol-3-ium (PubChem CID 146168232) has the molecular formula C16H16NS+ and a molecular weight of 254.38 g/mol. Its IUPAC name is 4-methyl-3-[(1S)-1-naphthalen-2-ylethyl]-1,3-thiazol-3-ium.

Molecular Properties

Compound Name4-methyl-3-[(1S)-1-naphthalen-2-ylethyl]-1,3-thiazol-3-ium
PubChem CID146168232
Molecular FormulaC16H16NS+
Molecular Weight254.38 g/mol
Exact Mass254.10
IUPAC Name4-methyl-3-[(1S)-1-naphthalen-2-ylethyl]-1,3-thiazol-3-ium
SMILESCc1csc[n+]1[C@@H](C)c1ccc2ccccc2c1
InChIInChI=1S/C16H16NS/c1-12-10-18-11-17(12)13(2)15-8-7-14-5-3-4-6-16(14)9-15/h3-11,13H,1-2H3/q+1/t13-/m0/s1
InChIKeyIGJBWOJWPNHJKH-ZDUSSCGKSA-N
XLogP4.11
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(1S)-1-naphthalen-2-ylethyl]-1,3-thiazol-3-ium?
The IUPAC name of 4-methyl-3-[(1S)-1-naphthalen-2-ylethyl]-1,3-thiazol-3-ium (CID 146168232) is 4-methyl-3-[(1S)-1-naphthalen-2-ylethyl]-1,3-thiazol-3-ium.
What is the SMILES notation for 4-methyl-3-[(1S)-1-naphthalen-2-ylethyl]-1,3-thiazol-3-ium?
The canonical SMILES for 4-methyl-3-[(1S)-1-naphthalen-2-ylethyl]-1,3-thiazol-3-ium is Cc1csc[n+]1[C@@H](C)c1ccc2ccccc2c1.
What is the InChIKey of 4-methyl-3-[(1S)-1-naphthalen-2-ylethyl]-1,3-thiazol-3-ium?
The InChIKey is IGJBWOJWPNHJKH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H16NS/c1-12-10-18-11-17(12)13(2)15-8-7-14-5-3-4-6-16(14)9-15/h3-11,13H,1-2H3/q+1/t13-/m0/s1.
What are the key properties of 4-methyl-3-[(1S)-1-naphthalen-2-ylethyl]-1,3-thiazol-3-ium?
4-methyl-3-[(1S)-1-naphthalen-2-ylethyl]-1,3-thiazol-3-ium has a molecular weight of 254.38 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(1S)-1-naphthalen-2-ylethyl]-1,3-thiazol-3-ium is sourced from PubChem (CID 146168232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).