2-[2-(bromomethyl)-2-propylpentyl]sulfanyl-4-methyl-1,3-thiazole

C13H22BrNS2 — CID 65005112

IUPAC2-[2-(bromomethyl)-2-propylpentyl]sulfanyl-4-methyl-1,3-thiazole
SMILESCCCC(CBr)(CCC)CSc1nc(C)cs1
InChIInChI=1S/C13H22BrNS2/c1-4-6-13(9-14,7-5-2)10-17-12-15-11(3)8-16-12/h8H,4-7,9-10H2,1-3H3
InChIKeyFOFUALKMSFWEQQ-UHFFFAOYSA-N
MW336.36 g/mol
LogP5.53
Rot. Bonds8

About 2-[2-(bromomethyl)-2-propylpentyl]sulfanyl-4-methyl-1,3-thiazole

2-[2-(bromomethyl)-2-propylpentyl]sulfanyl-4-methyl-1,3-thiazole (PubChem CID 65005112) has the molecular formula C13H22BrNS2 and a molecular weight of 336.36 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-2-propylpentyl]sulfanyl-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-[2-(bromomethyl)-2-propylpentyl]sulfanyl-4-methyl-1,3-thiazole
PubChem CID65005112
Molecular FormulaC13H22BrNS2
Molecular Weight336.36 g/mol
Exact Mass335.04
IUPAC Name2-[2-(bromomethyl)-2-propylpentyl]sulfanyl-4-methyl-1,3-thiazole
SMILESCCCC(CBr)(CCC)CSc1nc(C)cs1
InChIInChI=1S/C13H22BrNS2/c1-4-6-13(9-14,7-5-2)10-17-12-15-11(3)8-16-12/h8H,4-7,9-10H2,1-3H3
InChIKeyFOFUALKMSFWEQQ-UHFFFAOYSA-N
XLogP5.53
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.36
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-[2-(bromomethyl)-2-propylpentyl]sulfanyl-4,6-dimethylpyridine
CID 102924463
methyl 2,2-dimethyl-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanoate
CID 79629528
2-[(5-bromofuran-2-yl)methylsulfanyl]-4-methyl-1,3-thiazole
CID 127008971
1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-2-one
CID 43414039
2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-4-methyl-1,3-thiazole
CID 79400180
1-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]cyclopentan-1-ol
CID 65213237
O-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]hydroxylamine
CID 131223188
sodium 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetate
CID 84818244
2-[2-(bromomethyl)-2-propylpentyl]sulfanyl-1,4-dichlorobenzene
CID 65006092
2-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-methyl-1,3-thiazole
CID 115580564
2-(aminomethyl)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]pentan-1-ol
CID 106506478
1-amino-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-2-ol
CID 43188142

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-2-propylpentyl]sulfanyl-4-methyl-1,3-thiazole?
The IUPAC name of 2-[2-(bromomethyl)-2-propylpentyl]sulfanyl-4-methyl-1,3-thiazole (CID 65005112) is 2-[2-(bromomethyl)-2-propylpentyl]sulfanyl-4-methyl-1,3-thiazole.
What is the SMILES notation for 2-[2-(bromomethyl)-2-propylpentyl]sulfanyl-4-methyl-1,3-thiazole?
The canonical SMILES for 2-[2-(bromomethyl)-2-propylpentyl]sulfanyl-4-methyl-1,3-thiazole is CCCC(CBr)(CCC)CSc1nc(C)cs1.
What is the InChIKey of 2-[2-(bromomethyl)-2-propylpentyl]sulfanyl-4-methyl-1,3-thiazole?
The InChIKey is FOFUALKMSFWEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrNS2/c1-4-6-13(9-14,7-5-2)10-17-12-15-11(3)8-16-12/h8H,4-7,9-10H2,1-3H3.
What are the key properties of 2-[2-(bromomethyl)-2-propylpentyl]sulfanyl-4-methyl-1,3-thiazole?
2-[2-(bromomethyl)-2-propylpentyl]sulfanyl-4-methyl-1,3-thiazole has a molecular weight of 336.36 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-2-propylpentyl]sulfanyl-4-methyl-1,3-thiazole is sourced from PubChem (CID 65005112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).