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

C16H16BrNS — CID 135084991

IUPAC4-methyl-3-[(1S)-1-naphthalen-1-ylethyl]-1,3-thiazol-3-ium bromide
SMILESCc1csc[n+]1[C@@H](C)c1cccc2ccccc12.[Br-]
InChIInChI=1S/C16H16NS.BrH/c1-12-10-18-11-17(12)13(2)15-9-5-7-14-6-3-4-8-16(14)15;/h3-11,13H,1-2H3;1H/q+1;/p-1/t13-;/m0./s1
InChIKeyNSKSZJICSGRQHN-ZOWNYOTGSA-M
MW334.28 g/mol
LogP1.11
Rot. Bonds2

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

4-methyl-3-[(1S)-1-naphthalen-1-ylethyl]-1,3-thiazol-3-ium bromide (PubChem CID 135084991) has the molecular formula C16H16BrNS and a molecular weight of 334.28 g/mol. Its IUPAC name is 4-methyl-3-[(1S)-1-naphthalen-1-ylethyl]-1,3-thiazol-3-ium bromide.

Molecular Properties

Compound Name4-methyl-3-[(1S)-1-naphthalen-1-ylethyl]-1,3-thiazol-3-ium bromide
PubChem CID135084991
Molecular FormulaC16H16BrNS
Molecular Weight334.28 g/mol
Exact Mass333.02
IUPAC Name4-methyl-3-[(1S)-1-naphthalen-1-ylethyl]-1,3-thiazol-3-ium bromide
SMILESCc1csc[n+]1[C@@H](C)c1cccc2ccccc12.[Br-]
InChIInChI=1S/C16H16NS.BrH/c1-12-10-18-11-17(12)13(2)15-9-5-7-14-6-3-4-8-16(14)15;/h3-11,13H,1-2H3;1H/q+1;/p-1/t13-;/m0./s1
InChIKeyNSKSZJICSGRQHN-ZOWNYOTGSA-M
XLogP1.11
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 51.11
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-1-ylethyl]-1,3-thiazol-3-ium bromide?
The IUPAC name of 4-methyl-3-[(1S)-1-naphthalen-1-ylethyl]-1,3-thiazol-3-ium bromide (CID 135084991) is 4-methyl-3-[(1S)-1-naphthalen-1-ylethyl]-1,3-thiazol-3-ium bromide.
What is the SMILES notation for 4-methyl-3-[(1S)-1-naphthalen-1-ylethyl]-1,3-thiazol-3-ium bromide?
The canonical SMILES for 4-methyl-3-[(1S)-1-naphthalen-1-ylethyl]-1,3-thiazol-3-ium bromide is Cc1csc[n+]1[C@@H](C)c1cccc2ccccc12.[Br-].
What is the InChIKey of 4-methyl-3-[(1S)-1-naphthalen-1-ylethyl]-1,3-thiazol-3-ium bromide?
The InChIKey is NSKSZJICSGRQHN-ZOWNYOTGSA-M. The full InChI is InChI=1S/C16H16NS.BrH/c1-12-10-18-11-17(12)13(2)15-9-5-7-14-6-3-4-8-16(14)15;/h3-11,13H,1-2H3;1H/q+1;/p-1/t13-;/m0./s1.
What are the key properties of 4-methyl-3-[(1S)-1-naphthalen-1-ylethyl]-1,3-thiazol-3-ium bromide?
4-methyl-3-[(1S)-1-naphthalen-1-ylethyl]-1,3-thiazol-3-ium bromide has a molecular weight of 334.28 g/mol, XLogP of 1.11, 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-1-ylethyl]-1,3-thiazol-3-ium bromide is sourced from PubChem (CID 135084991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).